8447
 OpenBabel05082101303D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.3424   -1.7052    1.0671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -1.7167   -1.0529 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -1.1463    0.9549 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.1594   -0.9746 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    0.4317    0.0431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.4307   -0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328   -0.5401    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4338   -0.5432   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.5389   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    0.5407    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -0.5782    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355   -0.5791   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    1.6168   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    1.6258    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -0.7019    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.7052   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    0.5012   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    0.5074    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    1.5854   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835    1.5966    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935   -1.4213    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3983   -1.4262   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    2.4687   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    2.4817    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.4916   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5805    0.4996    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.4160   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141    2.4328    1.1876 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>
000020FF00000038

>  <PUBCHEM_MMFF94_ENERGY>
33.9482

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.592

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14779549024095484508
10354089 29 18187364324868317570
10595046 47 18410290328505784795
10670039 82 17203337662694795608
10730089 173 18202003222427482193
10912923 1 18335410275150207523
11315181 36 18334013917732974319
12107183 9 17688867540739607259
12236239 1 18410854360632455722
12390115 104 17203057275388958297
12516196 113 10809343347445843446
12596602 18 18113620075883076307
12616971 3 18261099760470268586
12730499 353 17240482490524318594
12788726 201 17846222102907543529
13167372 99 18409448046964741680
13533116 47 16733255756238620730
13631057 29 18115869780006727691
13668630 136 12319736972953072221
13785724 45 17763180233580875258
13914758 101 11527957738107480875
13955234 65 17531516591341339706
14251752 14 17847063259842322526
14251764 18 18410009948581905591
14251764 75 16518526822087407444
14341114 176 17894914001118525447
14341114 328 18335135380242482515
14464042 87 18341616997241616416
14933364 13 18410858758663051616
15183329 4 17203616973292493906
1577012 14 18411135831298277391
17834072 8 15841833351990415426
20281389 69 18342736312509575784
21033648 29 16371272407358366013
21065198 48 18409442579487327931
21315764 119 17703800202015614838
22061861 79 14189575242999022317
2215653 11 14549018784142956430
22224240 67 16805323305884282787
22956985 138 11748587888726307672
23081809 10 18341040874169609535
23198884 109 17989209243909224227
23536379 177 18272088297079521154
23559900 14 13254500003432700218
29717793 49 18131074827474741622
3004659 81 18059577932696022702
34797466 226 16916789642776779496
3545911 37 17704071789645332615
4073 2 18113904909382365762
4340502 62 16008465430702877426
5104073 3 17749664216560289354
542803 24 18411134740376753094
543368 44 18409445929598488773
54446538 1 18410854364911800133
5758199 1 18187364368187346632
59682541 35 15647345172559537161
59682541 52 15123234256335203613
59755656 215 15769780130350397646
59755656 520 17894909646069810099
7062679 6 18343586230955937257
8272917 22 18409729526664096726

>  <PUBCHEM_SHAPE_MULTIPOLES>
417.03
18.8
1.81
1.04
0.11
0.16
0
6.91
0.05
-0.03
0
0.01
-0.22
-2.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
874.45

>  <PUBCHEM_SHAPE_VOLUME>
238.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
