132306312
  -OEChem-06192423273D

 37 38  0     0  0  0  0  0  0999 V2000
   -3.7938    1.0886   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    0.5190    1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    1.5393   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    0.7785    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    0.9430    1.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.4382   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    1.5717    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.6755    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5093    0.4349    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.8758   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569   -1.6054    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.0591   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -2.9190    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -2.3726   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    1.0086    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -3.3025   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    1.0995   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    0.6369   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    0.4850    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296    2.0164    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    2.5114   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.3935   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634    2.6274    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.1796    1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.6493    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    0.6523    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765    1.4004   -2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119   -0.1905   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.9801   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.3466    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.3784   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -3.6421    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -2.6707   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -4.3246   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    1.5433   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    0.7055   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    0.1853    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  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 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132306312

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
29
17
28
14
22
23
19
5
13
11
4
24
15
16
7
25
18
12
26
6
21
8
27
20
9
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.62
16 -0.15
17 -0.14
18 -0.3
2 -0.57
29 0.37
3 -0.73
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.14
7 0.3
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 donor
6 1 4 5 6 9 10 rings
6 8 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
07E2D58800000001

> <PUBCHEM_MMFF94_ENERGY>
51.0035

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17894927238925754370
10922049 32 18410295825979235295
11322862 65 18340211915564156830
11578080 2 17682694925780827981
12423570 1 15952534532454537241
12592029 89 18334568006372305289
13132413 78 7997413900832057479
13681431 1 17691677896681491950
15163728 17 17677906616691696892
15309172 13 18409733966879273273
16752209 62 18193545886181690834
16945 1 18131626781710751609
18186145 218 18131058359642259457
200 152 13254800144294951372
20645476 183 18114460154000316556
21524375 3 18412261718563123094
22713019 99 18060701688886313092
22907989 373 18046912855137864717
23114952 82 17901939751850856357
23227448 37 17824833475486225860
23419403 2 17835849314622531563
2748010 2 18267608907750482974
4175511 318 18114467850508169996
465052 167 17750814305469676881
5845 1 17119156063238011754
6138700 20 18196660584302612886
633830 44 17989203750541239697
7364860 26 18125435307175249635
81228 2 17761477489073004059
81539 233 18262508187620445725
9925002 15 17482501457711996430

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
5.74
3.02
1.43
4.24
3.46
0.08
-4.24
0.8
0.14
0.03
-0.38
0.05
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.909

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
