228987
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
    4.4383   -1.7150   -0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.2166   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    0.0491    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    1.0310   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -0.5292    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -1.4067   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    0.5228    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    0.7807    0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    1.2728   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.9496    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.3945   -0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478    1.5135   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -0.7088    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    1.0783   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -1.1169   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268    0.8499   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9152    1.9112   -0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5306    1.2726   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.2749    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -0.6330    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -1.4604    1.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -1.5360   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -1.2538   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -2.3494   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    0.2575    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    1.8484    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8529    2.0891   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.9144    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.6829   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732    2.4760   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.4878    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962    0.8150    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    2.1673   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    0.7791   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.6871   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  6  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228987

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
7
16
9
10
20
13
3
6
5
14
4
19
15
17
8
11
2
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.06
12 -0.15
13 -0.15
15 0.45
2 0.14
27 0.15
28 0.15
3 -0.14
30 0.15
31 0.15
35 0.06
7 -0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
4 2 4 5 6 hydrophobe
6 3 7 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00037E7B00000007

>  <PUBCHEM_MMFF94_ENERGY>
47.5989

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 17703783764722059399
12032990 46 18334581256451875937
12251169 10 10375575010966429058
124424 183 14908185252888885697
12644460 14 13685724130118782306
12670546 177 18042398213059911758
12670546 56 16773794783897721961
13296908 3 18412538829858231797
13760787 5 18413673504203769167
14911166 2 18187076304155745493
14993402 34 16950280719444794117
15375358 24 18261672683664558552
16945 1 18041548248101983065
18186145 218 18335412444018540377
19026448 5 16988563541244751505
19422 9 18202566184996656505
200 152 17988926660999743160
20279233 1 18408608089090423192
20281407 28 18202561791282126952
20281475 54 18131069346262937394
20374829 77 18411415069003436150
20645476 183 16588026839692371146
20645477 70 18342461417876540678
20871999 31 18335696195718522583
21501925 9 11815602108435789113
22094290 60 17676488354508678349
22485316 2 18201998841455241244
23402539 116 18261103089291280780
23402655 69 18411417293516985652
23493267 7 17240762857087938169
23559900 14 18408040711215669056
2748010 2 17681552868127292073
3286 77 17703501134615333072
42 15 12031795759980449436
4990 188 18333448737926667970
5104073 3 18408605833831972208
633830 44 18040150708287316567
7364860 26 18121782995699282204
76465 3 18202273698003672854
83771 10 18273215296054750000
90316 7 13326861019460936619
9709674 26 18408610275091886406

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
9.08
1.57
1.02
3.63
0.12
-0.04
1.43
1.91
0.47
0.25
-0.62
0.15
0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.52

>  <PUBCHEM_SHAPE_VOLUME>
177.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
