164912
  -OEChem-04242406263D

 45 48  0     0  0  0  0  0  0999 V2000
    0.0175    0.0190   -0.0012 P   0  3  0  0  0  0  0  0  0  0  0  0
    1.2886    1.2409   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.2900    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    0.0074   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.5225    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    1.8735    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.5818    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    1.1873   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.9776    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    1.5726   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -0.8006    1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.1816   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -2.2215   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    2.8380    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2436    1.7919    2.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    1.1778   -3.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -3.1771    1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    2.5371   -1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -0.5903    3.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -1.1909   -2.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -3.4210   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    3.1698   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    0.7060    3.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.0112   -3.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -3.8989    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    1.6046    2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    2.4413    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8633    2.1265   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -1.4138    2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.0715   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.8122    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -2.1013   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -1.8493   -1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    3.3237    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    2.8018    3.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    2.0979   -3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -3.5453    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    2.7903   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -1.4353    3.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -2.1152   -3.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -3.9793   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    3.9181   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.8699    4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -0.0179   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.8311    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 18  2  0  0  0  0
 10 30  1  0  0  0  0
 11 19  2  0  0  0  0
 11 31  1  0  0  0  0
 12 20  2  0  0  0  0
 12 32  1  0  0  0  0
 13 21  2  0  0  0  0
 13 33  1  0  0  0  0
 14 22  2  0  0  0  0
 14 34  1  0  0  0  0
 15 23  2  0  0  0  0
 15 35  1  0  0  0  0
 16 24  2  0  0  0  0
 16 36  1  0  0  0  0
 17 25  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
164912

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.14
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 2 6 10 14 18 22 rings
6 3 7 11 15 19 23 rings
6 4 8 12 16 20 24 rings
6 5 9 13 17 21 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0002843000000001

> <PUBCHEM_MMFF94_ENERGY>
66.7357

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 8496988175589819010
11421498 54 13790485928604630554
11582403 64 12288933965474173713
133893 2 10055097401981259493
14817 1 16685751626299880132
20602899 9 8623790526910417699
20905425 154 10927171123567025320
22149856 69 13227428481692368292
23598288 3 14185581722668569650
25222932 49 10885103929828965917
266924 78 9550977908851683942
298252 57 12789619541834978733
3380486 77 13420674461410740328
497634 4 16382033087522160006
57527585 103 13700889796985290964
5845 1 12138020931301884333
81228 2 17269165295085381551

> <PUBCHEM_SHAPE_MULTIPOLES>
518.34
4.66
4.32
4.27
0.32
2.42
0.54
-1.75
0
6.04
-0.53
-6.26
-0.77
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.361

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$