8612
 OpenBabel05082101303D

 37 37  0  0  0  0  0  0  0  0999 V2000
    1.2851    2.1940    0.9126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.3216   -0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.4565    0.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7831    0.2364    0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    0.2676   -0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.3561    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -1.0940   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    1.2682   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7365    0.1809   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.1819    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8717    1.2038   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.5655   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.3122   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.9014    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -1.3408   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5185    0.0717   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.0956    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -1.1465   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -0.2871    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    1.3592    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599   -1.2059    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549   -1.2856   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    2.2575   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    1.1995   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.9572   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -0.7900   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -2.3649    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -1.9605    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -3.1273    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542    0.3599   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2811    1.1487    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752    2.1114   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -2.2921   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    2.0445    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266   -1.9519   -0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -0.4749   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    1.1501    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8612

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
12 0.63
13 0.09
14 0.18
15 -0.15
16 0.1
17 -0.15
18 -0.15
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.4
37 0.4
4 -0.81
5 -0.9
6 0.27
7 0.27
8 0.27
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
6 13 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000021A40000002E

>  <PUBCHEM_MMFF94_ENERGY>
57.8685

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18410855490525294345
11471102 20 18272088279946949404
11615757 297 17775290494907782147
12236239 1 16774077353948680764
12500047 106 18334009485094687747
12507557 5 18202002152980671161
12616971 3 15719399446629963223
13214271 11 18410572899015413983
13583140 156 18272651281419028871
13675066 3 18272929457470524424
14341114 176 18412271627200381129
15048467 5 18113903767047295148
15196674 1 18411136982418376896
15242439 84 18411418393302653637
17834072 33 18060131051162724943
17834072 8 18131351895050277868
18186145 218 18333724715229130255
18785283 64 18122058969287045632
200 152 17703787016344455775
20645477 56 18259983748237290501
20645477 70 17845936212767970262
20681677 155 17749391447292285609
21065198 57 18410575110781035851
21267235 1 18130517379105342502
21709351 56 18411132575829274501
221357 26 18272644602697930285
221490 88 18268153230483132019
22289505 5 18271803484713014916
22485316 2 18259704475750698955
23402539 116 18186798093306694222
23402655 69 18273213079877947180
23559900 14 18412258454556744433
26918003 58 18412824681174404696
300161 21 18187641384439410351
3545911 37 18411700976470701289
4072396 5 18342163442115305954
4214541 1 18410012148116785923
4990 188 18411986849383263846
5104073 3 18410855477355621610
542803 24 16443068291785232519
59755656 215 18337393729860260278
633830 44 18334568075023294647
7495541 125 18260550082366380656
77779 3 18412265051299378815

>  <PUBCHEM_SHAPE_MULTIPOLES>
350.6
12.14
1.87
0.88
3.25
0.06
0.01
-1.31
-1.06
0.79
0.44
0.28
-0.01
1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
705.162

>  <PUBCHEM_SHAPE_VOLUME>
207.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
