7184
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.3425    0.7965   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    1.4876    1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -1.0626   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.1055   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -0.9944    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    1.2723   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450   -2.1763    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    0.4298    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.9678    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.2657   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514   -0.8892    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    0.7607   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -1.3942    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -0.5692   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659    0.4659   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4602   -0.3147   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -1.3587    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007   -0.5974    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067    1.7746    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    2.0099   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   -2.6193   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -1.8703    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -2.9502    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    2.3018   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.5357    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    1.4082   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437   -2.4322    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -1.9975   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7184

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
15
20
41
3
43
64
40
47
74
50
4
6
22
69
55
77
16
75
28
26
73
53
11
32
49
58
67
63
62
24
65
27
19
38
12
48
76
25
57
10
31
17
42
34
68
51
9
23
8
14
21
33
18
30
5
66
70
2
56
45
39
37
46
35
60
36
52
59
54
29
71
72
61
13
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.53
6 0.28
8 0.09
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001C100000000F

>  <PUBCHEM_MMFF94_ENERGY>
30.5372

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342451491953833975
10465860 250 18059850628315981520
11031198 65 13551460488585818352
11769659 78 18410575076384419756
12032990 46 18262521519636866739
12186901 62 17531239535679676031
12251169 10 10807944742858946204
12670543 26 18334282168526571247
13549 16 18040435464682351396
14123255 52 8430012262845531958
14350558 41 18410579474678798790
14993402 34 17023178370863728245
1798214 20 18408323259654947278
18186145 218 15357707387596920772
20281407 28 18341055223623333224
20281475 54 18341336668651336827
20369508 70 18059570338439001576
20645477 70 18334577953780638062
20671657 53 18336271150300552628
22485316 2 18271525393911661404
23402539 116 18410569566052506437
23403322 49 18340487764207757534
23559900 14 18411694375385743728
3286 77 17988920111085108297
4990 188 17240481437639801299
633830 44 16153717491836659772
7364860 26 18265332992070119928
76465 3 18059282253813792223
81228 2 16986054305492268048
93112 12 18114467850354968356
9709674 26 18260835942225444098

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.12
1.85
0.9
2.11
0.44
-0.17
4.25
1.77
0.97
-0.11
0.22
-0.24
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.428

>  <PUBCHEM_SHAPE_VOLUME>
157.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
