62327996
  -OEChem-04182418563D

 36 37  0     0  0  0  0  0  0999 V2000
   -4.6342   -0.7085    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    0.1084   -0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.1166   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    0.5893    0.7783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -1.4156    0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    0.2609    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5529    0.3755   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -0.0740   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -0.3904    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262    1.1202    1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -0.9239   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    0.7946    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -1.2498   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.0651    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7399    1.0371   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    0.7293    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.0972   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -1.2905   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001   -1.9946    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4007    0.8835   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0876    1.2404   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060    0.6668    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -0.4172   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2075   -0.9432   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    2.0436    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.6151   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.4771    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -2.1710   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.4736    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719    0.6853   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2872    1.8994   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1471    1.3706   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    1.8116    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -1.8432   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -3.0786   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    0.6482   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62327996

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
31
28
4
34
48
46
14
58
26
56
53
36
1
57
5
8
23
24
42
17
37
35
40
22
12
18
32
7
29
39
59
11
52
47
10
33
20
27
16
6
41
9
38
13
30
45
50
43
15
3
19
55
54
25
44
21
49
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.41
16 -0.15
17 0.09
18 -0.15
19 0.16
2 -0.65
20 0.63
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.5
4 -0.6
5 -0.62
6 0.1
7 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 20 anion
3 4 5 14 cation
6 5 14 16 17 18 19 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03B70CBC00000002

> <PUBCHEM_MMFF94_ENERGY>
71.2396

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 8646771093104066344
10366900 7 17132117944009935659
106641 1 11891340838056359869
10835480 77 18334575776110925529
10906281 52 17988377987871288587
10968037 39 18343586261173572275
11646440 116 13840265875243988327
12011746 2 17989205954001205159
12107183 9 17621892984989026674
12166972 35 12103562004727640123
12236239 1 18342179959567671307
12670543 26 18343014455482915749
12714333 28 17676487254691043529
12788726 201 17703515398006648731
12838862 33 18271229591541301272
13533116 47 18202280256165727315
13668630 136 16343699954848999261
13685833 64 11887957648792341772
14123256 10 18131069337915647957
14528608 73 18341335565235131756
15048467 5 17822007610511944829
15183329 4 18273211972583610233
15475509 35 13757799149382128734
15716309 27 9799684914473584109
17834072 33 18272090504529051090
17834072 8 18272647953056510797
18222031 100 16415757535637898377
18335252 98 18261117400581578459
19489759 90 13901912202912050083
200 152 17846778494962647011
2026 5 15984001220002453190
20281389 69 16805597037272374389
20645477 70 18341618058230290230
21033648 29 15285644373669292908
21150785 3 18411696608858083735
21267235 1 18130517395620748931
21424621 283 16878220858466389813
21781055 127 14274298013283794054
221357 26 18131632274884376104
2215653 11 17846777416772894095
22224240 67 13479133493689710521
23081809 10 17917713457616683171
23402655 69 18413392025248706402
23522609 53 17559702622984315841
23559900 14 18058442265442452409
29717793 49 18060143102724997318
300161 21 18334292088983191634
3004659 81 18340206293784548458
335352 9 18411426099360420710
34797466 226 16056881364517703872
3545911 37 18410295825942357562
4073 2 17894635893486359411
4325135 7 18342458136600193084
474 4 18114753736853948448
5385378 56 13984931901149395441
6025842 7 18409449151030241214

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
17.87
1.56
0.93
14.39
0.15
-0.01
-4.71
-8.08
-1.61
-0.05
0.61
-0.2
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.649

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$