7651
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.4221    0.1438    0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.3198    0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    0.7310   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    1.0389    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -0.2188    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.1181   -1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.2002    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.9245    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.3893    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8941   -1.2191   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    0.9314    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -0.7218   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    1.4285    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756    0.6018   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736    1.6767   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143    1.7139   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    1.5473    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -1.2704    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -0.1529    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.0558    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -0.8506   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    0.7851   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -0.0365   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -1.3463    1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -1.6974   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -2.2523   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.5927    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603   -1.3655   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    2.4582    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4799    0.9887   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7651

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
7
38
19
3
31
6
30
33
21
4
18
15
39
26
5
34
2
16
10
11
23
27
8
9
17
29
22
32
25
20
14
37
13
35
28
36
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
4 0.06
7 0.66
8 0.42
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DE300000007

>  <PUBCHEM_MMFF94_ENERGY>
27.7222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18272096023588484779
114248 4 17346597490980065400
12390115 104 17773328833806457633
14123260 362 18114192938119908405
17802600 8 18410848876017637384
17834072 33 18334010622670326951
18186145 218 17988925574051277225
1986462 14 18202005429898117573
200 152 15052014559166936113
20279233 1 16989126465560166222
20300324 65 18272649078121742417
204376 136 16370729248482473163
20645477 70 16128385848292833308
21119208 17 18272370884025331213
212847 35 18040435495169362468
22485316 2 14836404735248400684
22959321 60 13190343512751905092
23402539 116 18272642459060272236
23402655 69 18411136913646087636
23557571 272 17917718997750214569
23559900 14 17846499223451903986
3268164 11 18342728620650429813
3545911 37 18409730655738705555
449060 50 15285360625884242377
474 4 17458349688411783276
4990 188 18060143137100494902
542803 24 17095242518568114525
57096353 35 18410283736047392863
573450 72 18338786853905071522
77779 3 18412825784970469651
9971528 1 18187080651243008308

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.6
1.29
0.96
2.94
0.06
-0.31
1.15
-1.7
-0.78
0.09
0.92
-0.05
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.617

>  <PUBCHEM_SHAPE_VOLUME>
161.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
