7194
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.6751    0.8553    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    1.6414   -1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    0.8556    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    0.2574    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.2813   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.1503    1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -0.1739   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    0.2339   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -0.4021    0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.7264   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    0.9776   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -0.8404   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -1.0959   -0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    0.8504    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415   -1.8092   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    0.1372    0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407   -1.1926    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    1.9441    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    0.6792    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -0.8044    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    0.4934   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.4908    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -0.0869   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.4901    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -1.0626   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4535   -1.2692   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -1.5861   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    1.8862    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.8447   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738    0.6172    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316   -1.7479    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7194

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.15
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 6 7 9 10 12 rings
6 8 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00001C1A0000005E

>  <PUBCHEM_MMFF94_ENERGY>
60.635

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 9367343743185060027
11045515 52 15285357327708036621
11046707 91 18260827116167585133
11089746 13 10231750072743990850
11128504 68 17240490229680417068
117890 112 10879993549467672074
12236239 1 17095242501715241004
12596602 18 15195566827149043823
13167823 11 17749384828547358778
13288520 33 18259985972581826853
13675066 3 17131830967063827224
14251718 22 13262403271178998016
14251757 5 16081949181078709067
14252887 29 16917073239809816646
14341114 176 17561089115477834272
14386348 63 18131635573577241958
14528608 73 12468356868741750826
15188451 53 17988353888715033823
15348495 7 17417807387238704626
15537594 2 18259704488857446243
17834072 33 15285361730097084442
17844677 252 18342461439066716112
1813 80 18187089472462451413
18222031 100 18187079602769789261
18785283 64 17914603093830640976
19141452 34 17917710236154068191
193927 3 18335709402874839475
200 152 16370722625732579589
20621476 21 18342189876980207894
21150785 3 17967824830262261798
212916 134 10879992424001618132
221357 26 14201392794038000670
22646028 1 17894909624821124872
22950370 63 18260834808100649389
23402539 116 17167859738260135941
23402655 69 13839978911235535306
23557571 272 18337115553323546092
23559900 14 18272080656517539265
239999 70 18060422413608026270
26918003 58 17489586753484763658
2767999 5 11312059829009529307
2838139 119 15482395223671359601
29717793 49 16660640722642987986
314173 85 18410008845160672725
351380 180 8142084247495046190
351380 3 17894912936014251875
4028521 119 11602815796091425623
42 15 17632861927345719984
4325135 7 18335139847493936044
5104073 3 18131350855594209995
5924683 9 16558456613141326783
602551 16 18410571820878733418
7495541 125 18410572912106258344

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
14.16
1.37
1.21
3.85
0.33
0.24
4.41
-3.47
-1.03
0.09
0.41
-0.19
0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.005

>  <PUBCHEM_SHAPE_VOLUME>
188.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
