14195263
 OpenBabel05082101323D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -1.7480   -0.8586   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654   -2.2044   -1.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -0.2555    1.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -2.0910   -0.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1127   -2.0251    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368   -0.8722    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    1.4200   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135    1.5843   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -0.4514   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -0.2031    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.0262    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    2.9789   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.6724   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    0.9209    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.3586    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -2.9837    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -2.8793   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -2.1083    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    1.6163   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519    2.1276    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    1.4468   -0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.8625   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618   -0.9750   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -0.5398    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457    3.0788   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    3.1816   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    3.7419   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443    1.0114   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034    1.4474    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.5176   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    2.2317    1.1182 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  4  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14195263

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 0.66
13 -0.15
14 -0.15
15 -0.15
2 -0.68
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.15
4 0.42
5 0.28
6 -0.14
7 0.06
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
6 6 9 10 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00D89A3F00000024

>  <PUBCHEM_MMFF94_ENERGY>
39.646

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
13294875 104 16309059540020117005
14251711 518 17898285258462293660
14614273 12 18125979771425788370
14817 1 14964257850054845365
15775835 57 18413670222854075450
16945 1 18334013934216576370
17954114 43 17845074187114236366
20511035 2 17901919990584676522
21524375 3 18341603798305754255
21922407 69 16153996741983179777
21947302 44 17687726264992587597
22802520 49 18119544145084568846
23402539 116 17910371111892211766
23419403 2 17044367007666290634
238 59 17909522014011210565
25 1 17917165913209896538
25610 171 17894917299985861145
2748010 2 18336827476897451725
3286 77 17560799973979309654
44249140 249 18267594515404394153
5845 1 16835694243183110435
81228 2 17908971450732966258

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
3.75
2.72
1.57
0.48
0.57
0.1
1.27
0.75
-0.94
-1.41
-0.03
0.16
0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
591.03

>  <PUBCHEM_SHAPE_VOLUME>
168.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
