107152
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.7630    0.4459    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -0.8007   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    1.4137   -0.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1848   -2.0298    0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349    0.9114    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.8449   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    0.5550    0.8878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4929    0.6273   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.8728    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.9474    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.7894    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -3.3028   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.1278   -0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    2.3536   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    0.5744   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    2.3385   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -2.1978    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    0.4688    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.9886    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467   -1.3003   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -1.3897   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    1.0526    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.8327   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    0.8949   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -2.8595    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -1.5776   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -1.1223    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -1.2753    2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    2.4370    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    2.3317    1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.9057    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -3.2490   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -3.4784   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -4.1818   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    3.0432   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.0915   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    2.9356   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    1.0114   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.2915   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  6  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  1  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  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
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107152

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
52
38
32
2
51
15
26
16
39
23
11
43
42
41
48
58
40
28
25
54
44
27
9
21
62
4
36
37
24
63
5
64
12
14
61
35
20
55
19
10
57
31
13
60
33
18
30
3
50
56
22
59
49
34
53
29
17
7
6
46
47
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.28
13 -0.28
14 0.14
15 -0.3
2 -0.28
3 0.14
38 0.15
39 0.15
4 0.14
5 0.14
6 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 6 8 rings
7 1 2 4 5 7 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A29000000034

>  <PUBCHEM_MMFF94_ENERGY>
38.3984

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.174

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338796710818079230
12138202 97 18267578203345476616
13299463 15 18339641140317407181
14181834 199 18046325466826121538
14614273 12 18125158500659132746
14761567 1 18269004097801001643
14817 1 15226751974720205592
15490181 7 18411139155751040882
15775835 57 18263945304962619628
15852999 172 18189034469797906409
15881359 60 17910383219272630645
16945 1 18339366240634939867
17357779 13 17480572085329907167
19930374 2 18123459751025754818
21041028 32 17331978122516208185
21947302 44 17896877656098058269
220403 375 18335406972262035715
22802520 49 18262523567998650189
2334 1 18267311004555312322
23388829 49 17329154563919234014
23402539 116 17838038665574679878
23419403 2 11654723607285296946
23559900 14 18200335272896017484
241688 4 17042883491443790803
25 1 18047761403347577813
2748010 2 18338528545876505538
5255222 1 18266479644857588098
63268167 104 17979077076465503767
7364860 26 18124300623759450450
81228 2 17762628682164000978

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.88
2.94
1.27
0.01
1.9
0.02
-1.68
-0.75
-0.4
-0.24
0.11
-0.38
0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.419

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
