5315433
  -OEChem-09042107253D

 35 36  0     1  0  0  0  0  0999 V2000
   -2.4861    1.7853    0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -2.3082   -0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    0.9747    0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0604   -0.3957   -0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0355    1.9136   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    1.1460   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.0922   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -0.2111   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    0.7654    1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -1.3913    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.6952    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -0.4355   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364    0.8094    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.3355   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -2.2797    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    2.0845   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671   -1.7249   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.2015   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1070    2.3267   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    2.7662    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    0.2524    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.7269    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    0.1842    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    1.9189    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    1.1547    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.2916   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027   -0.4730   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -2.2282   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -2.9912    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -2.3129    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    2.5994   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    1.9005   -2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -2.3830    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523   -1.5906   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -2.2291   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315433

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
4
5
3
2
9
10
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.28
10 -0.28
11 -0.29
12 -0.18
13 -0.01
14 0.14
15 -0.3
16 -0.3
17 0.18
2 -0.57
24 0.15
25 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
4 0.2
5 0.18
6 -0.04
7 0.6
8 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
5 1 6 8 12 13 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00511B6900000001

> <PUBCHEM_MMFF94_ENERGY>
40.4656

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18127709140366355766
10756046 5 18410586088743812212
10863032 1 18412832399273015493
10967382 1 18195245744105996197
11578080 2 17314770933324677308
12423570 1 12328242717733162632
12553582 1 18192992608473410627
13140716 1 18341047419984241769
13380535 21 18267594674233846438
14251745 187 17911241942317695892
14817 1 9710193918793934864
15375462 189 18189059685377081514
15375462 6 18335702796998561559
15536298 74 18343584044886084028
16945 1 18051976922259200741
19591789 44 17400651913574459919
20511035 2 18200011955139996733
20600515 1 17910950245408738466
20645477 70 18412541024966536495
20691752 17 17967532372056817967
20905425 154 18271811292768114190
21501502 16 18412265034441172033
22344851 341 18410853283080974418
2255824 54 18333733507238422006
22721475 48 18126564526943956611
2334 1 18412258467346544677
23419403 2 12220266613041481714
23463225 33 18338515244526131709
23526113 38 17414455075660791024
23552423 10 18335419058384279133
23559900 14 18338789035695800867
2748010 2 18340195341364430781
3286 77 17560791143848244043
350125 39 18411423882271098189
57177213 63 18262801894495392124
7364860 26 18342736325784744096
74978 22 18335976450908501821
81228 2 16900451140252742402
90316 7 17468182350321209010

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.36
2.67
1.04
2.56
0.35
0.38
0.49
-0.93
-1.02
-0.11
-0.7
-0.12
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.354

> <PUBCHEM_SHAPE_VOLUME>
189.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$