767111
  -OEChem-05181320153D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.1631   -0.2265    0.2703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273    0.4777    1.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    0.1532   -0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -2.1171    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.0353   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253    0.0205    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -0.2721   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.1797    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -0.4317   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.3150   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    0.2158    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -0.4634   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934    0.0675    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    1.3736   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -0.8722   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    0.8753   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515    1.3699   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.0520   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    0.6812   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6487   -0.8108    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -1.1943   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -0.4720   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.4809    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -0.7265   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.2208    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    2.2314   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530    1.2579   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.7182   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497    1.6464    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    2.2265   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -2.5613    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
767111

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.05
15 0.64
17 -0.05
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.52
30 0.15
31 0.4
4 -0.85
5 0.43
6 0.09
7 -0.14
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 4 donor
3 3 4 15 cation
5 1 3 14 15 17 rings
6 6 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000BB48700000002

> <PUBCHEM_MMFF94_ENERGY>
41.3166

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17704066279122975755
10912923 1 17749101188817453712
11287383 113 18410294739880030068
11471102 20 16343695539311278272
11796584 16 18340486669313285542
12236239 1 17385722482614739527
12500047 106 18412538799951911327
13167823 11 17967527948145928170
13760787 19 18334570231033801010
13760787 5 15985101946409744328
13862211 1 16056880200634008854
14123238 8 15430037647422560492
14251718 22 18334296487330285528
14386348 63 17918277558183664991
15242439 84 17989202633669738425
15375358 24 17704067382961297279
17834072 33 18186522129042095092
17834076 25 17846779598336783716
18186145 218 18334563659876204385
200 152 15864066577063885071
20279233 1 17846499231720189343
20612939 158 16056592201422803032
20645477 56 18409728431315112773
20645477 70 16916788422810681446
20681677 155 18186239519930248315
21641784 216 17489044703339006368
2297311 6 18412268333102837885
23035841 295 18335421253434489754
23175994 123 17489588974399814681
23402539 116 16732980920664170630
23402655 69 16226035674446306903
23536379 177 18333449816364294866
23557571 272 18341333309908199453
23559900 14 18343302527202585926
26918003 58 17703790323005355483
2871803 45 17060341782409956116
2916195 48 17748825237353763276
300161 21 17458336438152617591
34797466 226 18270413775383248612
5104073 3 14635168866328553500
542803 24 17967534562532427916
602551 16 18336823199184345691
69090 78 15213022652165463777
7495541 125 18342175617904380832
90127 26 17846208990377598216
9971528 1 14261344765634032210

> <PUBCHEM_SHAPE_MULTIPOLES>
337.87
12.5
1.19
1.15
3.28
0.13
-0.21
-1.4
1.01
-1.44
0.11
0.65
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.734

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$