57495095
 OpenBabel05082101323D

 37 37  0  0  0  0  0  0  0  0999 V2000
    0.9806    0.5524   -1.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -0.3566    0.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -0.4677    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    0.5927    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.7808   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.0410   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    1.9288    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -1.2395   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604    0.0344    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -1.0643    1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.9348    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.3809    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.5577   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    1.7581   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566    0.7889   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.5938   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -1.4012    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    0.7746    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    0.2357    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.0760   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.5780   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618    1.8516   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    2.6523    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    2.3475    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -2.0708   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -1.5813   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -0.4277   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -2.1152    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929   -0.9944    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.6345    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.9855    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    2.1488    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024    2.8066   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636    1.0955   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.9773   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498   -2.4302    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6030   -1.1837   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57495095

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
36
31
14
101
90
99
98
37
44
62
123
95
86
41
119
9
17
100
96
82
21
66
5
84
52
125
18
130
63
33
1
94
127
73
111
121
15
126
83
6
113
42
88
81
106
47
91
57
78
85
105
103
7
97
112
59
45
120
53
110
56
43
89
76
128
29
75
39
122
102
104
61
8
2
16
24
54
115
74
10
38
131
48
11
118
65
30
64
92
46
55
19
124
60
35
68
87
129
32
109
77
28
116
13
108
20
58
34
67
70
4
71
25
107
51
40
22
114
69
72
12
117
27
50
80
49
26
23
93
3
79

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.3
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.14
2 -0.48
3 0.06
31 0.15
32 0.15
33 0.15
34 0.15
6 0.57
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
1 8 hydrophobe
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
036D4E370000000E

>  <PUBCHEM_MMFF94_ENERGY>
56.5074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18408879607853237856
11405975 8 18130509634704334113
11543360 7 18272650185748551150
12507560 40 18201716262904141484
12916754 54 18202569479273411425
13296908 3 18272932717255594061
13705890 14 17917710193209396786
13760787 5 15554443002801348520
14289901 80 18201997758975698737
14993402 34 16950288411910718702
15219456 202 18131628989070565232
15309172 13 16008756792187842338
15375462 6 18273215317830331900
15536298 74 18410291432312392836
16945 1 17022904540680903905
17834072 33 18410580604397720220
18186145 218 18260827081417638544
19026448 4 18202278095770283984
192875 21 16732974349570091973
1986462 14 18412266099397889335
200 152 16845290501644969734
20281475 54 16630520769588491551
20300324 65 18335989700713720581
20645477 70 17918280844197754054
20671657 53 17774171093592413374
21065201 7 18336260159067726946
231179 274 14056730045361711398
23402539 116 18408321060125010423
23557571 272 18343020021001077665
23559900 14 18343015563062141250
26918003 58 16917069923420214023
3268164 11 18186511103760709493
3286 77 18409443657771785830
4990 188 18410577249791040734
5104073 3 18343582940836812179
5281201 14 18344149193799606780
57096353 35 17894624855731423511
57812782 119 18272650130109155060
58051976 100 18342176618399821271
633830 44 18186801378692970484
69090 78 18341046401771322983
7364860 26 18118109278068310371
7495541 125 17274815921610845323
74978 22 16950860205206966724
77779 3 18272089396147965860
9709674 26 18338237179663939250

>  <PUBCHEM_SHAPE_MULTIPOLES>
318.42
9.12
1.72
1.18
0.7
0.48
0.33
-1.83
-2.21
-0.24
-0.04
0.76
-0.27
0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
637.708

>  <PUBCHEM_SHAPE_VOLUME>
187.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
