121569159
  -OEChem-06192423263D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8148    0.8642    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.4532   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    1.0484    0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.0244   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.2500   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.0308   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -0.3854    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.0422   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    1.1529   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271    0.7892    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289    0.3594   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -1.0933    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.1224    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -1.0537   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393   -1.1368    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.9450   -1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    0.1530   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -0.4472    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968   -1.3277    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    1.9981   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    2.0793   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    1.2293   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.6077    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.6940    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    0.9012    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.4896   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -1.7189   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -1.2365    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443   -0.8103   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -1.8444   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -1.9979   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.3689    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569159

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
13
19
22
15
16
21
8
5
14
2
23
9
10
7
11
3
12
18
17
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
11 0.28
12 0.28
13 0.62
14 -0.14
15 -0.3
2 -0.56
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.73
5 0.56
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 5 11 12 rings
6 5 6 7 8 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
073EFF8700000001

> <PUBCHEM_MMFF94_ENERGY>
27.3452

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.572

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13254803460162489767
10465860 250 17918272039350994001
11401426 45 15647050486431975740
11769659 78 18336824195547744698
11806522 49 18187364367427671901
12251169 10 15985101938046467911
124424 183 17489019375747322073
13581323 91 18343300366264012053
13705890 14 18113336422719629654
14251717 144 17822292417729227390
14289901 80 18412827958429858032
14576447 43 17748821942881621763
14911166 2 15863789504069976107
14993402 34 14851610955744419518
15309172 13 14764344920786389789
15375462 189 17988915673993709406
15477762 27 18187366536575995574
15848700 24 17168141235054392686
16945 1 15936698085848466424
17834072 33 18411418457679800837
18186145 218 15140970555796580829
18511873 20 11527941270664479242
187816 3 16008749100028028512
19026448 5 18412268315458829488
19422 9 18412829070826172985
200 152 17603300453784965877
20645477 70 17313386776907783447
20671657 53 17675922101509187445
20711985 327 18259708903967645501
21119208 17 16370722643218481715
21256008 23 15769776866212156249
21256008 61 17822007644491959469
22485316 2 18410008819374739223
22646028 28 18334013913000339055
22854114 59 14189576338569117191
231179 274 10519716574426010539
23402539 116 17749102262564461276
23402655 69 14851868258903891775
23557571 272 18334573512758164925
23559900 14 17488195785465945780
276578 36 13686300171021381596
2871803 45 18040989627201607595
3060560 45 16298378097888529915
3286 77 18335696114430563872
42 15 18343586248399505063
69090 78 18113336427141444522
76465 3 17823406111940791586
83771 10 18410289207487353693

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
8.67
1.3
1.1
5.66
0.09
-0.03
3.51
0.14
0.03
-0.07
-0.1
-0.19
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.946

> <PUBCHEM_SHAPE_VOLUME>
163.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
