31224
 OpenBabel05082101303D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.0817   -2.2069    0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.7856   -1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.3593    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676    0.1804    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.6296    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -0.0794    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.7107    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -2.8749    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719   -1.9102    0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.6465   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    0.3614    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794   -0.4942    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.8574   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022    2.6473    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192    2.2206   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207    1.2937   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    1.0086    1.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    1.4747    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -1.0652   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -1.7147   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.1559    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -1.1285   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    2.0620    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -3.7522    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.2123    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -2.3368    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.5454   -2.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    0.0038    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062   -0.5192    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373    0.5258   -0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    3.7091    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160    2.9500   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5223    1.6608   -2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802    1.1497    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999    1.9794    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.0487   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  3  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  2  0  0  0  0
  7 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 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  2  0  0  0  0
 11 28  1  0  0  0  0
 12 19  2  3  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31224

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
58
54
46
26
9
52
20
3
18
25
16
42
31
32
53
24
17
27
2
29
40
33
38
7
59
13
49
28
45
30
47
23
10
44
48
19
8
55
41
22
37
12
14
36
11
34
35
4
43
21
15
50
39
5
57
6
51

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 -0.15
11 -0.15
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.71
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 -0.18
6 -0.15
7 -0.15
8 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 3 6 7 13 14 15 rings
6 4 10 11 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000079F80000003A

>  <PUBCHEM_MMFF94_ENERGY>
70.6257

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17688587165866407058
10670039 82 17274827904648826801
10681291 71 18335706074185208788
10753850 27 10231762166907698988
12390115 104 18337120080245429838
12769317 202 18411410700668326936
12788726 201 17489032543959199745
12892183 10 16588296159858574275
13103583 49 13623530143255806405
13544653 18 8214150654853286318
13631057 29 18269547416424868487
13878862 14 17971728039793467685
13885169 86 18189906494404972540
13955234 65 18116995489969703802
1420 369 8070035479715138320
14251740 57 12324235019235390632
14251751 18 11239705401397860613
14251764 75 18340213010591601761
14774955 27 18412540999001235285
14848178 5 9007062348368934493
14848178 96 18340762740862117184
15142526 21 18334293214201307115
15183329 4 17775012258800539054
15188451 53 15357988910282372401
15342168 16 18272652316680012685
17834072 32 18411136982639760516
18335252 114 18340760447291415972
20567600 234 17821733853596772381
20621476 66 18263646320385983676
21033648 29 17240758433482554853
21033650 10 15051748455667805491
21315764 119 15554176878365314789
21756936 100 18266174110006971530
22122407 14 18267873770506012273
22182937 141 18192714668513221642
23559900 14 16879640258984260099
23845131 108 18186517726437665683
270888 7 18411417349562771336
283562 15 17975403930309243203
2838139 119 18342452642857369756
3472631 163 18343865536736722213
38570 142 18341343235835732678
4259306 186 9943807785370154761
4325135 7 18343018918059652439
474 4 18413387618506915003
4990 188 13182722729141123359
5104073 3 18042956752931129434
56616090 13 18410288151025794770
57724786 102 18198912409606046243
59682541 52 17203061690246242700
633830 44 18412258458846729518
77188 2 17543625336414525946
7970288 3 9367355829176474128

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
14.04
2.85
1.16
5.9
0.73
-0.09
-12.21
0.9
-2.78
0.18
1.26
0.2
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
851.199

>  <PUBCHEM_SHAPE_VOLUME>
220.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
