108312
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
    4.9752   -0.9801    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    0.0985    0.5834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7337   -0.2353    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -0.2347   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.5961   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.5666    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -0.0852   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    0.2217   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    1.1815   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -1.0759    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    0.8355   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -1.4222    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690   -0.4664    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7295   -0.5137    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.1013    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -1.3046    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.3950   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -1.2741   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.6608   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    0.4473   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    1.7523    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1703    2.2465    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    1.8358    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566   -0.3518   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    0.9347   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888    2.1975   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -1.8693    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752    1.5793   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659   -2.4374    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -0.8741    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.7364    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  1  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108312

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.4
31 0.15
5 0.14
7 0.28
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001A71800000015

>  <PUBCHEM_MMFF94_ENERGY>
29.5038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.527

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18201718427541148552
12032990 46 18412828018622514929
12186901 62 18260546697721142141
12251169 10 11599999947102770074
124424 183 17704070690170485225
12500047 106 18408600336326430695
12932764 1 17895462683343732665
13296908 3 18342172314673635969
13675066 3 14979966860448912542
14252887 29 16702027444298322678
14993402 34 16950281831936366735
15219456 202 18201716301194863336
15242439 84 18412822469577639501
17804303 29 18410856577173190585
17834074 16 18341898476159606582
18175812 5 18343300396360535661
18186145 218 18409441496976078577
19026448 4 18272647991141679777
1986462 14 18409167710001071861
200 152 16845288332929032917
20279233 1 18060702788213227230
20325693 3 18260274036001511543
20339313 130 17632300094511317184
20432913 95 16558754498744865862
20645477 70 17704072897831057486
20671657 53 18060709368509358584
21119208 17 17675927590387649230
22094290 60 18334014986320137485
22485316 2 18412544314716143654
23402539 116 17894629241082612342
23559900 14 18411411838982424736
42 15 13326861015308069020
474 4 15865211267537356340
4990 188 18409452466533393110
77779 3 18410013260160050164

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.56
1.33
0.89
4.58
0.1
0.02
-1.65
-1.17
-0.42
0.16
0.54
0.1
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
519.702

>  <PUBCHEM_SHAPE_VOLUME>
155.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
