53480449
  -OEChem-03232316203D

 94 98  0     1  0  0  0  0  0999 V2000
   -3.6873    0.2449    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9045   -0.2385    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -1.5997   -2.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -3.7062   -1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3711   -2.5036   -0.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3129   -0.9167    1.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -0.2137    2.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    1.3001   -0.4322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9434    0.7878    0.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5975    1.5062    0.8900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7825    1.3425   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0509    0.4264   -0.2316 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0038    1.0100   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    2.1011   -0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9145    0.8112    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    1.6745   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    0.4511    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    0.9443    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    0.8300   -1.0173 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1344    2.8078   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2883    1.8490    1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    1.5651   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    1.3212    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    3.6288   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    2.2148    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    2.0099   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5923    0.2519   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    1.6603   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1520    0.3794   -2.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.2767   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -1.8516    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321   -0.2411   -0.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9407   -3.3879    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -1.6628   -0.9064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0276   -2.3076   -1.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7638   -3.9354    1.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2576   -3.8703    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1769   -0.6942    0.2073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1065   -2.1402   -0.2668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0317   -0.5720    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115   -0.2759    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    2.5704    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    0.2670   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -0.6107   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -0.0714   -1.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    1.3806   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575    1.8029    2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0935    2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3537   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    2.7555   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -0.5142    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    1.2111    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.1508    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    1.3066    3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4314    1.9155   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    3.1436   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    3.4374   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    3.0444    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    1.8831   -2.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.4668   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885    1.1460    2.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0759    3.8887   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    4.0293    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    4.1813   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    1.8438    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.3073    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479    3.0909   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    1.5280   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.5598   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    0.6866    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    2.1125    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -0.6348   -2.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5084    1.0578   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.4001   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178   -1.6234    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999   -1.7075   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228   -1.4832   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9437   -1.4387    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2829    0.3922   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8724   -3.7896   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -2.2750   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643   -1.9006   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -3.4731    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621   -5.0177    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8098   -3.7691    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3725   -3.5145    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3067   -4.9642    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1089   -3.5022    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697   -0.0089   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130   -2.8191    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -1.0514   -2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -4.0943   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5599   -1.9042   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8907   -0.8447    1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  2 38  1  0  0  0  0
  3 34  1  0  0  0  0
  3 91  1  0  0  0  0
  4 35  1  0  0  0  0
  4 92  1  0  0  0  0
  5 39  1  0  0  0  0
  5 93  1  0  0  0  0
  6 40  1  0  0  0  0
  6 94  1  0  0  0  0
  7 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 23  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 27  1  0  0  0  0
 19 29  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 30  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 33  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 32 34  1  0  0  0  0
 32 79  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 34 81  1  0  0  0  0
 35 39  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 89  1  0  0  0  0
 39 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53480449

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
71
68
61
20
104
67
47
32
116
40
78
114
84
23
57
96
52
102
95
63
93
37
38
46
90
51
45
108
58
126
74
97
83
8
124
27
62
80
48
14
113
19
18
87
98
73
54
81
49
41
24
34
91
79
25
94
66
119
76
88
105
64
112
15
26
85
65
36
111
43
107
44
82
125
106
11
21
16
75
89
6
120
29
42
50
115
72
121
55
70
92
53
123
60
28
35
22
77
100
110
118
39
86
103
69
7
9
31
109
13
4
117
17
2
56
99
3
10
5
33
12
59
30
122

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
14 0.14
18 0.14
2 -0.56
21 -0.28
23 -0.29
25 0.14
28 0.28
3 -0.68
32 0.56
34 0.28
35 0.28
38 0.34
39 0.28
4 -0.68
40 0.66
5 -0.68
6 -0.65
61 0.15
7 -0.57
91 0.4
92 0.4
93 0.4
94 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 33 36 37 hydrophobe
3 6 7 40 anion
5 19 27 30 31 33 hydrophobe
5 8 9 12 15 17 rings
6 10 11 14 18 21 23 rings
6 14 21 22 25 26 28 rings
6 2 32 34 35 38 39 rings
6 8 9 10 11 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03300C0100000001

> <PUBCHEM_MMFF94_ENERGY>
116.4474

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15195573424340058417
11135609 12 17203334437527965556
11374522 79 18272371919946529650
11386260 185 16370734747074444700
11497681 19 18260827056459919236
11578821 258 9727335940922281778
12013929 27 18115870707914459382
12758862 56 17274825778697829555
12895837 130 7853570218907778073
13627175 4 18187078430365284162
13690498 29 18040708187291829549
13782708 43 18343301428070629756
14068700 675 18342744065569623409
14747282 305 18263083210943876650
14931854 50 16370722625975575372
150020 25 15430316979785681585
15183329 4 17531522191830447577
16067689 68 18130231436750779914
20105231 36 18187372060695456931
2026 5 18262235496570098770
21424621 283 8286209343992317620
21792965 78 18261114028705573930
22002106 203 17823690873470025490
23522609 53 18053130551341115665
23569943 247 18409732881017477763
24771293 8 12391216207196081112
3178227 256 16415481562957794920
3383291 50 17845095259300775535
3711267 37 9799403464971810722
406291 66 18409444774410860046
439807 62 18272090517123750836
44802255 64 13118295745504783696
4516262 110 10447937135476698345
4756326 101 12966855594449037083
484989 97 16154286038660320313
54039377 194 18334013869560153171
9962374 69 18187083924472116518

> <PUBCHEM_SHAPE_MULTIPOLES>
782.1
30.69
4.15
2.03
8.23
3.35
-0.14
41.06
-3.96
4.14
0.37
-0.77
-0.14
-3.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1634.843

> <PUBCHEM_SHAPE_VOLUME>
440

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$