8447
  -OEChem-05102418193D

 28 31  0     0  0  0  0  0  0999 V2000
    1.7014   -0.1662    1.6213 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -0.1466   -1.6330 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4175    2.4964    0.9454 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    2.5120   -0.9391 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.4333   -0.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    1.4326    0.2055 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.6561    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.6482   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    0.3319   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.3296    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -1.8302    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -1.8226   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    0.1355   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537    0.1225    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.2780    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    1.2761   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -1.9998    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   -2.0030   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -1.0309   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3115   -1.0443    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.5908    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -2.5754   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    0.8858   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    0.8648    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775   -2.9015    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691   -2.9050   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902   -1.1802   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1742   -1.2018    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8447

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.23
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.43
16 0.43
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.06
4 -0.06
5 -0.57
6 -0.57
7 0.04
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
5 1 5 7 9 15 rings
5 2 6 8 10 16 rings
6 7 9 11 13 17 19 rings
6 8 10 12 14 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000020FF00000001

> <PUBCHEM_MMFF94_ENERGY>
26.2903

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.592

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12107788480142636614
10928967 22 18338785771468499534
11089746 13 8934999261774508816
11135609 12 17702392741528381078
11991303 11 17606107382966020133
12107183 9 18200325329525072425
12553582 1 18410844465011897025
12596602 18 17346318240738671803
12633257 1 16200429203981528445
12714826 92 18339914909827896428
13103583 49 17917443011931443913
13533116 47 18054786450100507787
13914758 101 18060695088481356885
14123255 352 9439400233215945802
14251731 5 18410852165888421157
14251764 30 18410859862475421639
14341114 176 18271530900581941931
14420673 8 18201449029986509903
14480069 147 17677616349938134354
14576447 43 18260268521653731002
14767858 380 18041858289381115484
15061688 2 9223231844833055017
15188451 53 16415184729172415503
15238133 3 12103841281160538874
15239191 94 18411410717805874377
15537594 2 18409173211643421698
16110190 28 17989484156270793638
16991981 162 16155094003127273789
17780758 139 17775002345325020945
17834072 32 9439398051541416458
1813 80 18408895043855073469
19784866 135 18131069286107411712
20291156 8 18410851066377001257
21591331 117 18409457972465084857
21713013 43 17822563932650561012
221357 26 18333731320889058995
22950370 63 18410579482714962216
23379529 103 18341335505095547054
235170 7 15864064356133665991
23559900 14 18336256955586905781
2838139 119 11025800924625029390
312425 83 14274836777897031195
328317 168 11025796500634524165
329604 57 18186523189893911338
341906 21 8502359045420727222
3472631 163 8141819282926587387
351380 3 18410577287981548614
3737641 26 18270967813042556174
4259306 186 18186518808525914495
44062 13 18189892007136774524
46194498 28 16878227596552373973
465052 167 18270407204035682551
57724786 102 12966846888001773362
7097593 13 17629471158535985345
7970288 3 18410853265400731015

> <PUBCHEM_SHAPE_MULTIPOLES>
417.03
12.64
2.56
1.41
0.11
0.71
0
-9.48
-0.02
-0.01
0
-0.02
0.04
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.732

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$