131751742
  -OEChem-09042106533D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.6916    2.5137   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    0.8539   -0.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -0.7908    0.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8039    0.6764    0.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9758   -1.2759   -0.6408 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2062   -0.8414    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.1302   -0.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3230    0.8655    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -1.1335   -0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -1.6902    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    1.6503    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    1.5625   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    0.2660   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056   -2.7111   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    0.0262   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340   -0.3995   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.2979    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    0.9757    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.6275   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -1.8633    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -0.6102    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -0.1368   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    1.9287    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.3841    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -1.8346    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -1.3461   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -2.7068    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955   -1.7664    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.2950    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809    2.2379   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.9391    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -3.4419   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756   -2.8361   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -2.9659   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -1.3896   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.3122   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -0.4548   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228    0.2173    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.6068    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  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 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751742

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
11 0.45
12 0.06
13 0.45
15 -0.28
16 0.14
17 -0.3
2 -0.57
38 0.15
39 0.15
4 0.06
7 0.14
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 3 4 5 8 9 13 rings
6 3 4 6 7 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
9

> <PUBCHEM_CONFORMER_ID>
07DA5F3E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.2962

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18125155184844244877
10863032 1 16988004864704616205
10948715 1 16588300536667697277
11132069 177 18342453742595681928
11578080 2 16912843628852182787
12423570 1 17693937389103383971
12491281 212 18271253733024841169
12592029 89 18411986832235309547
12654903 92 18341323504550129405
13024252 1 17095246942453020787
13140716 1 18263932201270958336
13538477 17 17676216788184946152
14713566 1 18272365403858045363
14993402 34 18413666898707669829
15163728 17 16662629644260872911
15775835 57 18260542299474112357
16752209 62 18189049807342670944
16945 1 18410294683475769169
17834072 14 17916859235639295284
18186145 218 18272370853976501408
19868273 293 18334577945032214110
200 152 15554448479259190878
20645476 183 17385737923301899450
21069387 34 16845301535521429108
21452121 199 17119982870365867294
22713019 99 18272371957941215749
22802520 49 17830452044175169779
2334 1 17975702997687418584
23402539 116 18201141226669974502
23557571 272 18057036024852121530
23559900 14 17846494855675794978
25 1 18040428859217757497
2748010 2 18119538879708066640
296302 2 18272083959236418352
298252 57 18411691076450024731
34934 24 18334568058239064336
353137 74 18189888725998070441
4175511 318 18113341903082055908
528886 8 18342448232120882139
63268167 104 18335697213493688513
69090 78 18273208690600705612
81228 2 18336836307809577032
9709674 26 17774723168662508078

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.74
2.2
1.36
4.15
0.27
-0.3
-0.5
1.47
-0.97
0.41
0.03
0.46
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.829

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$