22463
  -OEChem-10091912103D

 38 41  0     0  0  0  0  0  0999 V2000
    0.5712    3.3424   -0.8555 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722    3.3429    0.8560 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995   -3.0982    0.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3985   -3.0990   -0.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.2133   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.2132    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.1646    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    0.1642   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    0.7709   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    0.7713    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    2.1083   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    2.1077    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    1.5153    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    1.5148   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -0.8195    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -0.8200   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -1.5639   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.5638    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861    2.4797    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864    2.4796   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -2.1567    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -2.1572   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -2.5282   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.5284    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.4835   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    0.4843    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    1.8282    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.8276   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245   -0.5453    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216   -0.5389   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.8772   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.8767    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    3.5169    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    3.5167   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -3.5666   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -3.5684    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763   -3.9675    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563   -2.6667   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 22  1  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 13 27  1  0  0  0  0
 14 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 21  2  0  0  0  0
 15 29  1  0  0  0  0
 16 22  2  0  0  0  0
 16 30  1  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22463

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.1
10 -0.15
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.1
20 -0.15
21 0.08
22 0.08
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.45
4 -0.53
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 donor
6 5 7 15 17 21 23 rings
6 5 7 9 11 13 19 rings
6 6 8 10 12 14 20 rings
6 6 8 16 18 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000057BF00000001

> <PUBCHEM_MMFF94_ENERGY>
58.8798

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17982714566902364543
10940486 97 17901120629058894812
11136131 41 18261945363160105632
12633257 1 18126859191902870824
13140716 1 18341900644970332928
14429380 30 18408045104551131274
1454969 45 18263926700135542868
14790565 3 18052824642305799873
14866123 147 18340772525541422601
15352361 1 18410575084663085420
15927050 60 16466705262037123708
17492 89 18410293635504203483
19141452 34 18194969538949429265
19930381 70 18338799034822758151
20681677 274 18340484483053346336
20775530 9 18409176518762737529
21315759 227 18043244841577590211
23559900 14 18411411808738487496
23572383 38 18410844469306857825
345986 75 17630626706881108745
3680242 22 18339375131850167571
38695281 34 17905609896464878225
4280585 95 18262512568903786544
44062 13 18335421227727807645
4616759 239 17554871193541819258
463206 1 17981607379497571375
5104073 3 18273497861979671297
5309563 4 18126851718744028689
56633871 153 18339936917830476537
6433294 58 18123472940865169295
88748 71 18335708273261244481
9709674 26 18335144232122372931

> <PUBCHEM_SHAPE_MULTIPOLES>
489.87
11.51
4.62
0.91
0.01
0.39
0
-10.09
0
0
0
0
0.17
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.277

> <PUBCHEM_SHAPE_VOLUME>
268

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$