128412
  -OEChem-09272321033D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.5124    1.2535    2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -0.1816   -1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.9618   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    1.3584   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    1.2614   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8526    0.1903    0.9072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3366    0.3289    1.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4496    1.0346   -1.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0151    0.8986    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -1.2303    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    2.0852   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    1.0185   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -1.7071    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -2.0618   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    0.2514   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940    1.7711    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -3.0103    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -3.3650   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -3.8391   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.2365   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.7562    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.9889    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    2.2421    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    0.4516    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -0.6097    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    1.8362   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    2.1139   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    1.6036   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    3.1091   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    1.2761    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -1.1038    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -1.7308   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066   -0.1235   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.3343   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    2.4116    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -3.3838    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -4.0091   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -4.8543   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -0.3592   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086    2.3475    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    0.9788    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 -0.14
11 0.3
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
3 -0.57
30 0.4
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
5 0.3
6 0.14
7 0.34
8 0.42
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
5 4 5 6 7 9 rings
6 10 13 14 17 18 19 rings
6 12 15 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001F59C00000001

> <PUBCHEM_MMFF94_ENERGY>
71.2337

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18265920019525533768
11370993 70 18341609343229443650
11578080 2 17538589624498180205
11582403 64 16911100713869905800
12035759 4 18192970794593263271
12422481 6 18119558602520053339
12553582 1 17255694512671886278
12592029 89 18335417928944946171
12633257 1 17914067648709938152
12788726 201 17834685167883848099
13004483 165 17618206752008625474
13140716 1 18116441533851392401
13681431 1 17544747941801013550
14787075 74 17773307053573137673
15309172 13 18409460179893944601
16752209 62 18192428790963092658
16945 1 17603590741771064153
18915476 22 18120361074135433485
19591789 44 18409731737896884470
20510252 161 18054508285815634522
20600515 1 17619913198022704127
20691752 17 15793990148403046205
20905425 154 17678733419386375608
21033648 29 18339063944090295384
21524375 3 18334861606026258114
22182313 1 17460880588502223557
23184049 29 17906453582253485458
23419403 2 17610073273323288715
238 59 17974543850100874693
257057 1 17260467492336741078
2748010 2 17825393976917456381
3380486 77 17614854336576349023
4340502 62 18272100392139833233
465052 167 17169009918081372561
4663303 62 18047465626018735429
495365 180 17976231591870658116
5265222 85 18188789309803801790
633830 44 18059861627590544048
6786 2 11032204278587462870
69090 78 18409443721563285941
7364860 26 18122626050507810347
81228 2 17904203976872929962
84936 182 18055632819854636537
84936 31 17981302526644427958
90525 40 17894639174994022692
9862522 239 17968921037857322700

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
5.74
3.62
1.57
3.44
4.62
-0.03
-3.83
-0.88
-1.27
0.42
-0.55
-0.9
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.824

> <PUBCHEM_SHAPE_VOLUME>
234

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$