131750772
  -OEChem-09042101443D

 39 38  0     1  0  0  0  0  0999 V2000
    2.2901    1.6882    0.9367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    1.3136    1.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    1.2981   -0.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8144   -0.7837   -1.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340    1.6745   -1.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    0.4311   -0.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547   -1.9562    0.7141 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -0.7719   -0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9213    0.5575   -1.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5252   -0.6665    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -1.9272   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.9670   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -1.9481    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564    0.1222    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -0.0868    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1893   -0.4952    0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3970    0.6375    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -0.0541   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -1.0001   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.4145   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -0.4058    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    0.1387    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.8857    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -1.9251   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621   -2.8928   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -2.2876   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9709   -1.7735    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -2.7520    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.2538    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    1.2032    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -1.1560    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    0.2665   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    2.4799   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    1.4267   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.1735    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244   -0.1463   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -2.2665    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -2.3267    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    1.6052   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750772

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
12 0.57
15 0.06
16 0.33
17 0.57
18 0.66
2 -0.57
3 -0.65
33 0.36
34 0.36
36 0.37
37 0.36
38 0.36
39 0.5
4 -0.57
5 -0.99
6 -0.49
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
07DA5B7400000001

> <PUBCHEM_MMFF94_ENERGY>
22.0723

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.958

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18413105053003974638
10670039 82 13407069267294142254
11543360 7 18041850639411312309
11796584 16 18261110746891240378
12553582 1 17489039222379545245
12596602 18 14477240461795639087
12892183 10 12967138206958934865
12916748 109 16009037232562887097
13237642 15 13686293578083135991
14251751 18 18334856129906129826
14251764 75 11022379274721401506
14252887 29 16271935887297046604
14863182 85 17917159312610437374
15183329 4 16950561030622699514
15239154 128 13984660373711944069
15788980 27 18413106160825825757
1601671 61 11386367041302663898
17834072 8 16877940516638040511
17857418 61 18201997724779639883
1798214 20 18273495650155902751
18186145 218 15647054893126593173
18222031 100 17132122342029962196
18785283 64 14476091523879361482
200 152 18413390916820005425
20369508 70 18202283628157900248
20645477 70 18261121776641309498
21501925 9 17561084696172900824
22224240 67 17845923088418798426
22646028 1 17632864130954008645
23402539 116 18187364290081538853
23559900 14 17968098642283924120
23596394 208 18408603681905474537
251288 83 16558747906360177114
3060560 45 12324246079324232098
32948 21 16878225281607088342
339767 52 17417798527037612607
4990 188 16732987535124770464
5104073 3 17274544347108875931
5281201 14 17603876636416711853
59682541 52 18268973342479010775
633830 44 16153427280964741715
6442390 28 13182730455750366340
90127 26 16081375171758644149

> <PUBCHEM_SHAPE_MULTIPOLES>
332.01
12.47
1.85
1.38
5.3
0.34
-0.08
4.55
-2.03
-1.44
0.07
0.36
-0.17
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.62

> <PUBCHEM_SHAPE_VOLUME>
199.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$