7583
 OpenBabel05082101303D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.0017   -0.0001   -1.3172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.0000   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -0.0001   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    1.2080   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -1.2080   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -1.2081   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.2080   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.2079    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.2078    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -1.2080    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.2082    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    0.0000    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.0001    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.1544   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -2.1514   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.1544   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    2.1514   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221    2.1484    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.1483    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.1486    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    2.1488    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.0001    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    0.0003    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7583

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.08
20 0.15
21 0.15
22 0.15
23 0.15
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 4 6 8 10 12 rings
6 3 5 7 9 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00001D9F00000003

>  <PUBCHEM_MMFF94_ENERGY>
45.9233

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13110690393721396539
10799339 124 18410855434358358315
11031198 65 14908190741340131789
11127187 94 11674878909695066041
11471102 22 18407760348192357106
12251169 10 18410856568229724183
12382932 28 18412825776422759145
12696612 119 18409731789536446204
12932764 1 18410296908237076174
13296908 3 15719387360554724607
13581323 91 18260269641912305399
13693222 15 18334295396202812137
13705890 14 11674878879661865282
13764800 53 15769782402594150039
14144814 61 18410855460128161835
15375462 189 17822848672345872170
15653759 3 18334576815239576328
15775835 57 17703788158441857256
16945 1 18410573985151451484
17804303 29 18264498277702107934
18186145 218 12823303398353050244
19049666 15 17978509736986804501
200 152 18200014244848195863
20279233 1 17531235162875701079
20281407 28 17022900121043544222
20361792 2 15719393944866371863
20528008 55 18411414021068085831
20559304 39 18335993055051926564
20653085 51 11095894773789746287
20671657 53 12540690401775731286
20871999 31 9943509788234869177
21065199 12 18410855451538227617
21501925 9 18260267490381694423
22169311 14 18337954497732612873
22445834 79 18260827072833056891
22802520 49 9367342652210580567
230 275 16487262045141029204
23402539 116 18342448232801442445
25 1 11959744788497073564
369184 2 18411702088861800405
5374978 207 18411423929700088737
69090 78 18412539895405747215
81228 2 15648156504777015652

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
6.53
1.53
0.96
0.02
0
0.05
0
-2.39
0
-0.08
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.886

>  <PUBCHEM_SHAPE_VOLUME>
143.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
