22831877
  -OEChem-09042104293D

 40 41  0     0  0  0  0  0  0999 V2000
    3.3363   -1.0333   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.3964    2.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    0.2389   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.0100   -0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.0430    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    1.0691   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -1.4178   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    2.4639   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.5678    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    0.2103    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    3.5384   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -3.9139   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.2410    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -0.4681   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.4102   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.9825    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    0.3161    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.0246    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -0.6171   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    0.1271    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    0.8877   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6205    1.0370   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.5869   -1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -1.4263   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    2.5216   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.6719    0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.4289    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -2.5830    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.0940   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    3.5438   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026    3.3764   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.5264   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -4.7207    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625   -3.9604    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285   -4.0962   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.0798   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    1.5376    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    1.5965    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.0793   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3061   -1.5093   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  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
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22831877

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
22
7
36
24
37
15
38
31
17
19
26
3
21
39
40
12
30
14
41
35
6
29
42
18
27
5
16
32
25
9
34
10
33
13
8
4
11
20
28
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.54
13 0.09
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.56
2 -0.57
29 0.37
3 -0.36
36 0.15
37 0.15
38 0.15
4 -0.73
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 3 15 17 19 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
015C630500000001

> <PUBCHEM_MMFF94_ENERGY>
32.5376

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18117827812119864789
107951 10 18268429041078474655
10803635 8 18338522924117847142
11543360 7 18261683682991238678
11796584 16 18337670794554780874
12173636 292 18263067830939744213
12500047 106 18337667512508046823
12788726 201 17968369131035082907
15842332 3 17386828574253719987
15961568 22 17900532677547182372
1813 80 17975983373569499267
18186145 218 18272931600564149409
18785283 64 17325201837271586513
200 152 16128368234120625648
20645477 56 18410294671123928873
20645477 70 17132110234680399612
20693207 138 18129952272582485974
21033650 10 18114475465638120984
21065201 7 18410848876254748090
21713013 43 18271251606968745030
21756936 100 16950860106317691548
221490 88 17988931127771122802
22393880 68 18411982425683207990
22943178 12 18130498725455779672
23402539 116 17167859772999572030
23526113 38 17774425179357014435
23557571 272 18341038705459103465
23559900 14 18201157642710401094
3057174 1 17831276334741762999
312425 83 18188511085441802380
4921388 177 18410858767680351639
5104073 3 17346330271765254154
5281201 14 18343584040417511188
57210444 14 18196933271559464279
59755656 520 18200601277020985665
6049 1 18201717409444157993
621550 5 18127979817911166529
7399639 24 17767951387683617456
9709674 26 18201711903354009031

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
9.38
3.25
1.49
5.38
0.85
-0.3
0.29
3.55
-7.44
0.95
0.89
-0.39
2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.199

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$