259381
  -OEChem-10191918103D

 37 38  0     0  0  0  0  0  0999 V2000
    0.6081    3.0455    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.7198    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8889   -0.5367   -0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.7957    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.1378    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.1499   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    0.1194    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.1300   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7797   -0.5996    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    1.8731    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.5798   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -1.1750    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.1643   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    2.8417   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -2.4343    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.4238   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -3.0589   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    1.8542    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447    0.6683    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.9022    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.8892   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    0.6889   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947   -0.4154    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999    1.1406    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    1.1514   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -0.3974   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5683   -1.5054   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    1.0334   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    0.9725    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256   -0.6872    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.6684   -2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    2.5853   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512    3.4239    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    3.4812   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -2.9273    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931   -2.9085   -2.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -4.0389   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  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 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
259381

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.57
11 0.06
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.48
27 0.36
3 -0.9
30 0.15
31 0.15
35 0.15
36 0.15
37 0.15
4 0.3
7 0.27
8 0.27
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 3 cation
1 3 donor
6 3 4 5 6 7 8 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003F53500000001

> <PUBCHEM_MMFF94_ENERGY>
57.4927

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337385071084846084
10922049 32 18193279813168427356
11578080 2 17242449409093401732
12326174 3 18409728456420011848
12553582 1 18050858719092527755
12592029 89 18263914595925464777
12707595 3 18191308174092903439
13083527 12 18265027198682150218
13681431 1 18267576927523931396
14787075 74 18114192887066201706
14817 1 15237029148744466794
15309172 13 18192993944150464256
15502708 68 18336827605757162968
15906896 17 17545322333832108954
16945 1 18410573972540933804
1813 80 17843133497620695630
20361792 2 18196651787734661383
204376 136 18192150623095395160
20645476 183 17680716127120850436
20645477 70 18410282611077184759
20711985 344 17402042301772426939
21524375 3 18121779705679908756
21731516 1 18122632647635807155
23419403 2 17619402874578068766
23557571 272 17478601318554347210
23598288 3 17255708303584845062
23598291 2 18059304149788909145
2748010 2 17836910219078790942
3060560 45 18265321996563342052
3250762 1 18044359548525678076
576247 118 18052272695171743607
5845 1 12117730212651760688
6138700 20 18411144611287525660
633830 44 18129118868396653916
7364860 26 18412266124977788811
81228 2 17476065831159247496
81539 233 18334853969505600092
8272917 22 18411703197106021389

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
5.15
3.45
1.34
4.69
0.57
0
0.66
0.02
-4.85
-0.01
0.49
-0.59
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.418

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$