22211695
  -OEChem-12292200363D

 42 43  0     1  0  0  0  0  0999 V2000
   -2.1040   -1.2226    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.2074    0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4810   -0.3180   -0.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7241   -1.2310    0.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9700    1.6228   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785    2.0146   -0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.7608    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -0.7286   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091    0.7550   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    1.5884    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    1.5802    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.1000    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.6936   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.4295   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -1.9120   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2950    0.4276   -0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160   -0.4250   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    1.5529   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    2.6738   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132    3.0879   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    1.8877   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -1.8153    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.6964    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -1.2949   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.9065   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.9253    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835    1.0553   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    1.8749    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    2.1721   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.1533    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.2597    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    2.6678    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -3.1663    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -3.2900   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -2.7794   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979   -1.7755    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -2.3277   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -2.1635   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -2.4224    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.1817    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114   -0.1626   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144    0.9184   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22211695

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
12 -0.28
14 -0.28
15 0.14
16 0.14
36 0.4
4 0.28
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0152EC6F00000001

> <PUBCHEM_MMFF94_ENERGY>
48.3703

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410570678206137286
12423570 1 13865048244595586017
13024252 1 15502382218453894153
13027679 85 18271247247809022193
14713566 1 18341044134144382137
14817 1 17041688614620553137
14911166 2 18409157801564462645
14993402 34 18336540521627049365
15001771 113 18340492286549688481
15375358 24 18341882005244544548
15775835 57 18114742625019199340
16945 1 18262783151469043869
18186145 218 18338781335252124981
19868273 293 18041559135559189796
200 152 18060695104759295188
20201158 50 18412539929311843934
20645476 183 17168141221963957203
20871999 31 18334287661061872357
22213442 358 18338517564030011252
22721475 48 18341896290105304494
22802520 49 18189614015594662633
2334 1 17834110132024357090
23402539 116 18200016344591188366
23557571 272 18271252715566186294
23559900 14 18341043039824351392
238 59 13808125372464485334
25 1 18046614613041684581
2748010 2 18119800567596286637
3312278 4 18411983602340378738
34934 24 18409439302511241890
427121 178 16052143422604856049
7364860 26 18197212774846135572
74978 22 18412260661900753064
81228 2 18336544902683822760
8809292 202 18408321115996690098
9709674 26 18341050723057153198

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.7
2.44
1.04
4.44
0.63
-0.26
1
1.38
-0.54
0.03
-0.51
-0.17
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.46

> <PUBCHEM_SHAPE_VOLUME>
187.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$