185199
 OpenBabel01122615033D

 38 38  0  0  1  0  0  0  0  0999 V2000
    0.2193   -2.6218    0.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -1.8127   -0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2518   -1.2914   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -0.6800   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -0.4774    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -2.7396   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.1650   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -0.5467    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -0.0902    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    1.1984   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.4868    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    1.3593    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.0577    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    2.4647    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.3887   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    2.1394   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -0.6950   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188   -2.1550   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    0.3983    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -1.0779    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -3.6155   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -2.2429   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -3.1269   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    0.0604   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.2030    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -0.8451    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -3.3266    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    1.8739   -1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    0.6040    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    2.7036   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.3635    0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1863    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3957    2.2951    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727    1.5518   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849    0.5803    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    2.9815    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    2.5066   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007    1.8210   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  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
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
185199

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.14
13 -0.28
14 0.14
15 0.14
16 0.14
2 0.42
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
4 -0.14
5 0.14
7 -0.15
8 -0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 13 15 16 hydrophobe
6 4 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0002D36F00000001

>  <PUBCHEM_MMFF94_ENERGY>
38.8168

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341898510804233305
10618630 7 8358270232327676984
11759241 127 18411409593284001229
12138202 97 17559401459993193750
12633257 1 15647331995663339152
13134695 92 17907298749775792223
14123255 52 18411138081945887336
14250199 8 18055360141476784733
14251764 38 17973991857295743621
14251764 75 18339938090183670329
14252887 29 8214134136266485503
14957384 54 18337381768503201200
15775835 57 18411699923760654289
15906896 17 18121217846706774610
17134986 127 18343305863917271966
17834072 32 18340207504438130081
1798214 55 18411422808450347829
18186145 218 17916885584999918638
20291156 8 9583525312728312337
20645477 56 17771076178802948496
20671657 1 18266464204714058991
20715895 44 17753595855536146485
21524375 3 18413107290028087499
21713013 43 12679466369924528193
21731228 192 18334292106178833034
21947302 44 18264492780570983499
23402539 116 17697594746734453526
23419403 2 16830044480083015730
23559900 14 18120936110306491907
305870 269 18408322194149636442
328317 168 18342451561000377829
474 4 18336263462235239609
7364860 26 18198626523228755391
7808743 9 18194402418862292912
81228 2 17552361389729953406

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.57
2.88
1.18
6.52
0.91
-0.07
-7.51
0.65
-0.77
-0.51
-0.57
0.34
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
652.898

>  <PUBCHEM_SHAPE_VOLUME>
191

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$