89114415
  -OEChem-06282409283D

 35 36  0     1  0  0  0  0  0999 V2000
    3.2752    2.3833    1.1899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    0.0875   -0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3869    1.1213    1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    1.3776   -1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662   -2.1755    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -0.5463   -0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.7149   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    0.6846   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205   -1.7372   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.0924   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379    1.1158   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -1.3052    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -1.1440   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    0.5015    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.6653   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    1.0018    0.1385 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8292   -1.1293    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -0.2786    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -0.6773    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315    1.4261   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.7055   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.8667   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238   -2.7160   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    0.0815   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    1.2529    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.0953   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -2.0326   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -1.3282    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -0.8752   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -2.2323   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    1.2864   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -0.1272    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149   -0.8109    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141    0.3448    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068    2.4799    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89114415

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.41
10 0.06
13 0.3
14 0.66
15 0.57
16 0.29
17 0.57
18 0.06
2 -0.65
3 -0.57
34 0.5
35 0.18
4 -0.57
5 -0.57
6 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 14 anion
5 6 15 16 17 18 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
054FC72F00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4533

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18186527587660633400
11132069 177 18409731768219573045
11543360 7 14476954580503742421
11796584 16 14996290210581407657
12251169 10 18260265235323527590
12633257 1 18337374007575918770
12644460 14 17386019402621265020
13533116 47 18187922833799642683
13675066 3 17168145620305847895
14178342 30 18042963379443635562
14252887 29 16370723712702099378
14289901 80 17821732745099720309
15239191 94 11818994093185758523
15527383 91 18187919552729263586
15775835 57 18340767139177244072
18186145 218 18261112958693746855
19050596 39 18335697264927917802
20559304 39 18187086122603861342
20715895 44 17905603307789912749
21503847 285 18202004356662923200
22646028 28 11169907286247627777
22854114 111 18409162246998012432
235170 7 14189292617541185097
23557571 272 16343414115568415175
23559900 14 17967817123856555970
26918003 58 16805323292782959689
2838139 119 16986017184644076584
3060560 45 12895351097372001172
34797466 226 16773802524035723253
42 15 17385725768470592199
465052 167 11819286533514974889
474 4 18041845128894405652
5104073 3 18409445924881633051
5374978 207 18408039598265322937
5939293 188 17774715480639783128
633830 44 17704077274323831677
7097593 13 18263068930029937314
7364860 26 18341613668736816574
76465 3 12251902628910311897
960060 61 8934992664340745563

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
9.55
2.02
1.23
7.4
0.17
0.06
3.17
-2.63
-1.26
-0.53
-0.69
0.17
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.838

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
