9012
 OpenBabel05082101303D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0764    1.6533   -1.1481 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    1.8056    0.8899 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.5372   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    0.5296    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756    1.6774   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.7807    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    0.7022    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -0.7077    0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7444   -0.6662   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.5966   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.3551    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.8779    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.7235   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -0.5736   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7586   -1.5678    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -1.8109   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096    1.6258   -2.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705    2.6406   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.8660    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    2.6737    0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.6495    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -0.7987    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -0.7992   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517    1.5534   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.2314    2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -2.8419    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -2.6679   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -0.5216   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -2.3904    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   -2.7221   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  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 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  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
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  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  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9012

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.23
21 0.15
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
4 -0.14
5 0.37
6 0.37
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
4 1 2 5 6 hydrophobe
6 3 7 9 11 13 15 rings
6 4 8 10 12 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000023340000002F

>  <PUBCHEM_MMFF94_ENERGY>
41.9826

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17603859001201866551
11552529 35 17488739120262106335
12077114 3 10159684798977490060
12506688 2 18342172241843886184
12553582 1 18201716206926953528
12596599 1 17989485229622747215
12633257 1 17632585945990961455
128620 24 15936414446060409128
13103583 49 17632314362165665363
13224815 77 18186796980773020826
13296908 3 18410285900273020900
13533116 47 17986670575104290427
14251732 17 10015592670849877036
14251745 187 18188489197966825034
14251764 30 17774459204214930558
14251764 38 9439396921775587779
15239191 94 18341894090934355846
15375462 189 18343867727296656232
15635459 17 18261662770542591563
17357779 13 18187640349204488479
19766037 51 18335143085149865913
20291156 8 18273498974323362024
20442098 301 18131624616756765791
20645477 70 18199166529567069573
20871999 31 17530960268163408501
21713013 43 18261114028403970908
221490 88 18409449146845413598
23402539 116 17022901208261178804
235170 7 17022904549260653046
23557571 272 17968917731012651300
2871803 45 18187638120005828471
4921388 177 16950572047345578793
5262128 65 17313383482583854805
7097593 13 17774159149093541809

>  <PUBCHEM_SHAPE_MULTIPOLES>
336.97
8.59
2.34
1.4
1.37
0.08
0.06
4.42
0.13
0.22
0.06
-0.73
-0.32
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
681.046

>  <PUBCHEM_SHAPE_VOLUME>
195.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
