7593
 OpenBabel05082101303D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.0306   -2.3130    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172   -0.2432   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630   -0.3058    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.0831    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    0.0513   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.0258    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.8185   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.8612    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485    1.1968    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    1.2140   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -0.5427   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475   -0.5538    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    1.4723    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.5212   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864    0.6025    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    0.6373   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    0.6856   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -0.7852   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.9046    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.6050    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -1.7151   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -1.7923    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.8855    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    1.9146   -0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -1.2201   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -1.2423    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350    2.3645    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    2.4495   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    0.8171    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    0.8767   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  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>
7593

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.2
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 0.2
30 0.15
4 0.45
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 5 7 9 11 13 15 rings
6 6 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>
2

>  <PUBCHEM_CONFORMER_ID>
00001DA900000009

>  <PUBCHEM_MMFF94_ENERGY>
39.4633

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18259989270890090856
10366900 7 15936126361129315713
10922049 32 18410578387498607059
11045977 3 16950572098732374481
11401426 45 9799690393981318279
11615757 297 18186514410558635133
12107183 9 17689433784990992889
12236239 1 18411136935120924065
12644460 14 17822285748141136242
12670545 47 15719398355766110040
12815109 37 9223230736746823217
12916748 109 18343305881107644976
13897977 58 18341615923588995221
14943859 89 18060418018943735891
15375358 24 13551468146892127033
17834072 33 18335137622130832999
18186145 218 18410567388429980644
19422 9 18411415111551981029
204376 136 17385726915058165955
21033648 29 16660629782902440733
21250096 35 9295289434570227806
21524375 3 18410853265400211338
21652331 79 18260547822565210924
22485316 2 9223231844848437539
22854114 59 16298384664824700088
23175994 123 14476961211912298091
23402539 116 18202559583874704236
23402655 69 18337111263183616148
23557571 272 16988570125672267933
23559900 14 16917064474040080322
2637199 183 18408890633297933418
2916195 48 17846204597037654112
347723 3 15698006210191350031
4047638 21 18260267465054859350
474 4 18333734615102360651
4921388 177 14907601437995273693
4990 188 17703795820710940694
5104073 3 18187641470581272272
54446538 1 18410855460139140033
633830 44 18411420587630359879
77779 3 18410856563934756871

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.72
1.58
0.94
0.15
0.15
0.01
-2.35
-0.2
-0.06
0.01
0.03
-0.03
-1.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
686.054

>  <PUBCHEM_SHAPE_VOLUME>
180.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
