5316074
  -OEChem-09042109023D

 35 36  0     0  0  0  0  0  0999 V2000
    0.8234    0.9850    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691   -0.2022    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.9216    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -0.1357   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.3851   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.3592    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.6002   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    2.2215   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -1.5004    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683    1.1011   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    2.2775   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -1.5128   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.4015    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -2.9206    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    3.5111   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182    1.7469   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504    1.0198    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.5059    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   -0.3144   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -2.2835    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -2.4067    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505    1.1781   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    3.2302   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.5091   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -0.7090   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -2.4608   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -0.5907    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -1.3219    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -2.3469    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.9320    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -3.0981   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983   -3.7568    0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    3.5663    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975    3.6146   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    4.3762    0.0636 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  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316074

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.14
10 -0.15
11 -0.15
14 0.14
15 0.14
2 0.03
21 0.15
22 0.15
23 0.15
3 0.14
4 -0.14
5 0.14
6 0.14
7 -0.28
8 -0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 7 9 rings
6 1 2 4 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00511DEA00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8514

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.246

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050286161133221784
11578080 2 17344883383018742025
11680986 33 18411132507278842817
12553582 1 18411704296074771950
12759256 9 18194116549890756699
13140716 1 18266178327311318298
14251717 144 17980191208431097823
14790565 3 17976844277609183461
14817 1 12259261350818004255
15042514 8 17905331732374533883
15309172 13 17545041962619918921
16945 1 18266458891564908266
193761 8 18410573985341913857
19591789 44 17399811878417071234
19868273 325 18337390448257007709
20510252 161 17406826285840106064
20645476 183 16891208100186409182
20645477 70 17975682102988229567
20871998 184 18055074259452496663
21501502 16 18339079272648278078
22802520 49 18197783202263311490
23184049 29 18265045830567044658
2334 1 18410292493153269802
23388829 49 18199179766598038789
23419403 2 17177089090762082348
23526113 38 18115568436120577271
23530152 11 17473545132085581884
23559900 14 17334207928626251598
23598291 2 17843133751350508223
23728640 28 17472690334741573259
257057 1 18339626859255807342
2748010 2 18340199704961435236
3091708 16 9067958808489636192
34934 24 18338510850632228065
54173680 148 18049165471090547434
6338986 31 18269816701476933703
7364860 26 18196092363675018417
77492 1 17486787543268205299
81228 2 18193550065100181697
8809292 202 18048321046118236938

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.54
3.63
0.84
0.68
1.86
0.01
-3.43
0.08
-1.36
0.04
0.62
-0.31
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.702

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$