127267417
  -OEChem-06192423273D

 30 31  0     0  0  0  0  0  0999 V2000
    3.0402   -1.4639    0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -0.5689    0.9722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.7503    0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    0.8303    0.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.3802   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.7004    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    1.5839   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    0.6491    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    0.7867    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.2312   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -1.9217    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896    2.8104   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -1.0006   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -2.0780   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -0.3140    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.0030   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -0.9777   -1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    1.7172    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.0413    2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    1.0562   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -2.7806    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    3.1031   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    3.6547   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    2.6461   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214   -1.1200   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -3.0430   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    1.7435    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    1.0394   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -0.7383   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -2.0258   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127267417

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.3
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.62
30 0.15
4 -0.73
6 0.31
7 0.17
8 0.48
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 3 acceptor
1 4 donor
3 2 3 8 cation
6 2 3 5 6 7 8 rings
6 5 6 10 11 13 14 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>
68

> <PUBCHEM_CONFORMER_ID>
0795F25900000001

> <PUBCHEM_MMFF94_ENERGY>
39.4805

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.552

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187643656144761597
10498660 4 18114174250627545828
10730089 88 18413111632308277503
10756046 5 18190460446390878162
10764073 3 16968350982741836211
11127187 94 18408602569582778503
11543360 7 18261402156675491100
12032990 46 18265046002550125515
12186901 62 18335136458310850965
12670546 177 17967813885714582534
12707595 3 17847056680041946570
13296908 3 17703787007759900104
13544592 145 18273492398923591035
14790565 3 18049721820170423349
15475509 8 18412545397506987941
16752209 62 18189878873469531737
16945 1 18189310469092397345
17870717 6 18341061726483524574
20374829 77 18341608230849017370
20645477 70 17774431793400824094
20693207 138 18272649052230950692
20871999 31 18408042888104926092
21713013 43 18343027666401365964
22094290 60 18408605859427493876
22620623 9 18342166748712674757
22926399 37 15285357327344084509
23403322 49 18130794421512546382
23500284 214 11025793202099640942
23557571 272 18340757209250370624
23559900 14 18411127065750541992
27216 239 11242265085799163342
2748010 2 17901645375092932129
2871803 45 18411135857516798862
3082319 5 18041001713576850842
3286 77 17203047490472256267
6049 1 18201993348308517368
7364860 26 17687738763716813905
81228 2 18261662744984077137
9709674 26 18340762749467473080

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
8.57
2.27
1.22
8.97
0.73
-0.02
-4.05
-4.25
-2.02
-0.31
0.87
0.07
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.858

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
