61158071
  -OEChem-09042101423D

 34 34  0     1  0  0  0  0  0999 V2000
    3.6724    1.6241    0.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.7587    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    2.2144   -0.5085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    1.9299    0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -1.1976    0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -0.2186   -0.1974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.7712   -0.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0909    0.5178   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    0.6954   -0.6773 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9817   -0.6789   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.5818    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9476    0.0037    0.4208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9728   -1.0076   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -0.7778   -1.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -2.4579    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    1.4648    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.5474   -1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.3785   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904    1.3902   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    1.0536   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -1.3254   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -0.6437    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -2.2129    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.1709    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076   -0.8592    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.0603   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    2.4853    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794    0.2368   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -1.4728   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.9337   -2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -2.6340    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -3.1478   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.7172   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    3.1390   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61158071

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.57
12 0.36
16 0.66
2 -0.57
23 0.36
26 0.37
27 0.4
3 -0.65
34 0.5
4 -0.57
5 -0.9
6 -0.73
7 0.33
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 13 14 15 hydrophobe
3 3 4 16 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A532B700000001

> <PUBCHEM_MMFF94_ENERGY>
26.1029

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
11715629 250 18409449167835096300
121448 382 17749663112105081387
12162725 195 18335141998908183974
12173636 292 18411139100248405301
12491281 212 18261684709224814650
12932764 1 18340783571511122098
13296908 3 15698281105494389070
14123255 52 18192434069852432841
14144814 61 18261112963215294294
15442244 35 18263079908187547434
15775835 57 18335431114368320856
1741750 31 18129107723256688065
18186145 218 17894917308591678318
19050596 39 18410013221594904938
200 152 18334287708158955815
20279233 1 15913322455635675694
20449540 30 18041281088182600895
20525323 117 18413392029453905535
20645477 56 18341340985230749209
20645477 70 14851872648223214738
20711983 171 18271810085908482748
20871999 31 18273207591563942181
21501502 16 18410855438864380394
23402539 116 18338230565435461126
23402655 69 18186801379062248870
23419403 2 16449002567037095569
23557571 272 18060146439751218132
23559900 14 17987517018737928634
23598291 2 18116706305732132426
3082319 5 18412263930397343142
4028521 119 18186513302572981237
474 4 17822018652509177892
58051976 100 18342182111341356446
58051976 378 18343018930359297294
7615 1 18261659381649825994
7832392 63 18337958883058207052
9709674 26 18271813393113156214

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
7.36
2.07
1.14
3.51
0.45
-0.06
0.38
-1.03
-1.69
0.2
-0.33
-0.1
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.861

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$