62931418
  -OEChem-04182419273D

 35 36  0     0  0  0  0  0  0999 V2000
    0.1329   -1.1936   -0.9839 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755   -2.2785    1.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312   -1.4570   -0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    1.2505   -0.3862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    1.1699    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.9185   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -0.0625    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    1.6275   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    2.3282    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    0.4596   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -1.3061    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588    0.5115   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -0.8542   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    1.0125    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -1.7332   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.1431    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -1.2116    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    0.6755    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    1.8544   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.2142   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215   -0.3531    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    0.2197    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    2.5778   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    1.7770    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    0.9042   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    2.6019    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    3.2237    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.0557    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    2.0718    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -2.7919   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -1.8855    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -3.0885    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.9858   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    1.5362    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617   -0.0805    1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62931418

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
55
58
54
48
53
37
80
31
10
42
57
67
43
39
73
70
28
45
29
20
52
50
34
59
9
32
18
41
75
40
72
51
49
56
63
65
68
64
66
60
15
69
74
61
4
77
79
23
46
24
71
14
26
2
35
11
30
38
44
33
25
17
47
8
16
6
76
27
12
7
13
5
3
78
19
36
22
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.2
11 0.66
12 0.23
13 0.04
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 0.14
2 -0.65
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.5
4 -0.57
6 0.18
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 11 anion
3 5 8 9 hydrophobe
5 1 4 10 12 13 rings
6 12 13 14 15 16 17 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>
03C041DA00000001

> <PUBCHEM_MMFF94_ENERGY>
37.9276

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917421004313368657
11045977 3 18411135801629164690
11132069 177 18260833656938507988
11370993 144 18058182626042408027
11552529 35 18202001053416587963
12251169 10 18337959995459829629
12346177 29 17967249776341621557
12403259 118 18335692867367170996
12500047 106 18042683906079726053
12507557 5 18413384345752625392
12507560 40 18343023267938188182
12596602 18 18188474857783512056
12633257 1 18122064199981608322
12892183 10 18342737412474552690
13214271 11 18412820278838441612
13583140 156 18131061649681763976
13675066 3 18059852840477294380
13693222 15 18340495538214328379
14178342 30 18336277734100412241
14289901 80 18342458140531221978
14341114 176 18340775853375919400
14787075 74 18264488558633890952
15099037 37 18335422387099900167
15196674 1 18412823564952510070
15375358 24 18338795594305930541
15788980 27 14417850332799623534
18186145 218 9799692588788838414
19050596 39 18409736165918236001
19862831 5 7781520312945582654
200 152 18272921739883519445
20261772 1 18130509746437222518
20279233 1 18261394399379121909
20645477 70 17916577614660162062
21065199 12 18341334413925420730
22485316 2 18114179692477658192
22854114 59 18272369784782696290
22959321 60 18272083894758908024
23402539 116 14273730729576463524
23559900 14 18336545993858450414
24859131 72 18408888455570309159
26918003 58 18410849924247899624
5104073 3 18411976923998576138
5283173 99 18335968780551060061
5924683 9 18412822508506723075
90127 26 17632019646126651000
9709674 26 18128540366582288679
9882013 296 18412265060068680922

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
9.65
2.17
1.1
5.52
0.25
-0.08
0.13
-2.6
-1.71
-0.36
-0.64
0.12
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
738.691

> <PUBCHEM_SHAPE_VOLUME>
208.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$