735660
  -OEChem-05032421433D

 29 31  0     0  0  0  0  0  0999 V2000
   -4.6533    0.3126    0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.9411   -0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.0936   -0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.1082   -0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    1.4228   -0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    1.9479   -0.4281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -0.7736   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    1.1496    0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.9561   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    0.9046    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.7336   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.2415    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    0.9532   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -1.4397    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.9837   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053   -1.3966    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.2068    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -1.7367   -1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -0.1316   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    1.8837   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047    1.5250    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388   -1.3804   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.6317    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    0.2516    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417    1.8532    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -2.3695    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    1.9052   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -2.3074    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908   -0.2035    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
735660

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
14
10
13
16
9
8
7
3
6
5
2
11
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.64
12 -0.15
13 0.23
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.66
4 0.56
5 -0.42
6 -0.23
7 0.3
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 4 5 6 12 13 rings
6 1 3 7 8 9 10 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000B39AC00000001

> <PUBCHEM_MMFF94_ENERGY>
46.114

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201432593246654447
10980938 120 18334573534274913218
11471102 20 18333446560620803046
12107183 9 17693381040287687643
12236239 1 18272931626908803375
12251169 10 18411419509593210909
12670546 56 18131343133232487425
13140716 1 18263077889642219128
13167823 11 18343301474397489135
13675066 3 18131631170935031187
13690532 89 18408601465607397758
13760787 5 18187083957808507764
14004511 7 18272373061747758681
14144814 61 18410290315562535786
14178342 30 18122608716457660498
14252887 29 18340489976432335066
15196674 1 18410573976566817300
15309172 13 18408041801525659851
15375462 189 18187641363038362258
15442244 35 18411418371674810328
15536298 74 18342457041183156746
16945 1 18333447668812231132
17844478 74 17386002849516378884
17862501 102 18342454855092360331
1813 80 17896048667533680710
18186145 218 18410855447275019102
18522853 276 18342455945718686969
200 152 18342449366393097183
20279233 1 16443062802817028259
20645477 70 18260820471457974694
20671657 1 18191874628428467244
21267235 1 18410018719385444590
2255824 54 18334298712250030012
22646028 1 18343016705317778647
23184049 59 18408887321582632182
23402539 116 17989199361284519285
23402655 69 18411415098820255125
23463225 33 18410012117603654574
23557571 272 15770062739646893049
23559900 14 16845301514442218412
2748010 2 17975119956151078988
42 15 18410012121830030482
474 4 18116995705139827316
5104073 3 18411698811337667155
573450 72 18060696178527512411
69090 78 18411696608009147219
7364860 26 18268988851210679640
77779 3 18412545409579259275
9709674 26 18341618139291473446
9981440 41 17330825232840322768

> <PUBCHEM_SHAPE_MULTIPOLES>
318.19
9.04
1.71
0.8
2.3
0.01
-0.04
-0.55
-1.16
-0.51
0.03
0.45
0.04
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.012

> <PUBCHEM_SHAPE_VOLUME>
174.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$