100990
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0226    0.7830    0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -1.4934    0.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.4314   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.0378   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.5200    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816    0.7721   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    1.2446   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.9526    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.6977    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.6124   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.5848    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    1.0906    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -0.5340   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.6466   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -0.8559   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.2326    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739   -1.6964    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -2.4838    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    1.4459   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069    0.4325   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    1.3452    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584    1.9856   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -1.9624    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    2.6123   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.2984    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    0.5949    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    2.1680    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.1634   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -0.1897   -1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -1.7027   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  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
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100990

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 0.42
13 0.66
14 0.06
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 4 7 8 9 10 11 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>
00018A7E0000000D

>  <PUBCHEM_MMFF94_ENERGY>
41.1452

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339359665050663203
11401426 45 18260827085986821576
11471102 22 12031792495525450397
11543360 7 17561370603819695772
11769659 78 18060414707581953438
11806522 49 18342173427091251568
12500047 106 17273981229277111737
14128692 85 18273494598047125313
14289901 80 16845574201678510026
14576447 43 18341608286636165246
14993402 34 18411421721849567142
16945 1 18113059324346437144
18186145 218 17240487983359903482
19026448 4 15140973854589835952
200 152 18412544297588892022
201361 129 8070035475472866708
20281407 28 16702303442437363126
20645477 70 17895479133464375346
20671657 53 18412539933633301957
20871999 31 18341886377764098653
21061003 4 14117800215007172195
21634736 98 18055907938184491790
22926399 65 14923934639827443325
23402539 116 18336827498941889908
23402655 69 18336549321972964268
23557571 272 15841004277405632648
23559900 14 18261112976822817954
25 1 17240758429008245625
2748010 2 17900279790045983584
305870 269 8574443023105547177
3286 77 17917418797185234882
568465 68 13542464327629020143
57096353 35 18411144653609581148

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.13
1.56
1.13
1.77
0.07
-0.27
-1.88
-2.09
0.14
0.12
-0.79
-0.12
-0.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
564.307

>  <PUBCHEM_SHAPE_VOLUME>
161.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
