11243996
  -OEChem-05102411513D

 22 25  0     0  0  0  0  0  0999 V2000
   -2.3747    0.0006    1.5081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.0002   -1.5081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -3.1370    0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    3.1374   -0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.4002    0.0003 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    1.4004   -0.0003 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285   -1.2648   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.2648   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -2.4526   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    2.4526    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -1.2060   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    1.2055    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.4244   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    2.4240    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -3.4211   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    3.4212    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -1.2087   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.2079    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -3.3524   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    3.3518    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11243996

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.5
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 -0.5
20 0.15
21 0.15
22 0.15
3 -0.68
4 -0.68
5 1.31
6 1.31
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 7 8 10 11 13 15 rings
6 7 9 10 12 14 16 rings
7 1 2 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00AB91DC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.6181

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.257

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17689997830034479909
12423570 1 16959835707524085061
12553582 1 18195248810903218678
13140716 1 18266455597446279451
14178342 30 18411690006786598224
14223421 5 18339366365305165843
14790565 3 17691984661080165236
16945 1 18410856563998053892
193761 8 18410573989451693189
19591789 44 17402895522974890239
20510252 161 17982452899301609096
20511035 2 18129648712894443292
21160774 45 17616528896863420540
21501502 16 18409449193351445638
2334 1 17978228592854450687
23402539 116 17624413482003796630
23558518 356 18261111897873669960
23559900 14 18198627628159041830
238 59 17043967013209225703
25 1 17468194445028540893
2748010 2 18410292506249064388
34934 24 17977379443687192000
589210 1 18409730664143971781
74978 22 18338515240115249855
7832392 63 18125433116520298285
81228 2 17257941386268437328
8809292 202 17756439157374554064

> <PUBCHEM_SHAPE_MULTIPOLES>
352.37
4.65
4.03
0.96
0.27
0
0
0
0
-1.35
0
-0.77
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.152

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$