888706
  -OEChem-04262420023D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.8502    0.4861   -1.4216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310    1.9463    0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234    2.4575    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -1.7946   -0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.6928   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    0.3379   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    0.0207   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.1011    0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.7571   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.4453   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    0.1677    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    0.7694    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -1.0888   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -0.3256    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -0.6305    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -2.0099    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -2.5379    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    1.6102    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    1.7842   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.4423   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -1.0678   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    0.2979    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    1.9554    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -1.3611   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631    1.3633    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -1.9418   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   -0.5840    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536   -0.2092    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -2.6517    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -3.6077    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7606    2.9186    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
888706

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
10 0.41
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.63
2 -0.65
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.5
4 -0.62
5 0.14
6 -0.14
7 0.23
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 18 anion
6 4 10 11 15 16 17 rings
6 6 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000D8F8200000001

> <PUBCHEM_MMFF94_ENERGY>
52.468

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 17676485076952792031
11370993 144 17988933219114110720
11405975 8 18411417306739348264
11545043 162 18412826884951648026
12507560 40 18201720669593107484
12553582 1 16298103190143518620
12596602 18 18113614621148308616
12633257 1 18271261494294794377
12670546 177 8502657017308883986
12892183 10 18340764931574584150
13167823 11 18260267473365414098
13583140 156 17917987291588026582
13675066 3 18202284701878313494
14178342 30 18334298647387794238
14341114 176 18341898498056351688
14420673 8 18192154793999607286
15188451 53 18261102032360327083
15537594 2 17240763935293625306
16994733 274 16271368479711216793
17780758 139 18334849507403773128
17844677 252 18411706512789274872
1813 80 16805329881326264886
200 152 14996279219385479068
20281475 54 18040718091068922430
20645477 70 13262674804055836112
21033648 29 17704059695091085728
21065198 57 18342174471074181708
21065199 12 18343300392487528774
21650355 55 18337676412144780525
22646028 1 17458059395909333886
23402539 116 18342735230974025741
23402655 69 10447940468407840374
23503953 91 18333169466384562724
23559900 14 18199209311815180006
23596394 208 11602815801061716948
312423 11 17749681795355107308
351380 180 17917706872825565844
351380 3 16805323284372334226
4214541 1 18410857655072838324
5104073 3 18409721877289887224
559249 180 17967809423417784203
573450 72 18259985993608302967
5924683 9 18130500954871360815
602551 16 18261110786057297922
90127 26 17846781806424838036
9981440 41 18266184938009551571

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
12.67
2.2
1.17
10.5
0.17
0.05
1.04
-4.32
-3.29
-0.27
0.66
-0.06
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.827

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$