63019962
  -OEChem-04262411243D

 32 32  0     1  0  0  0  0  0999 V2000
    2.3163   -0.6719   -1.0990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -1.7264   -1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -1.8487    0.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    0.4507    0.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.6144   -0.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2877    0.7517    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    1.6270   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.4109    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    2.9235    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    1.9632   -1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -1.4492   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -0.7260    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.0797    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.1984   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554    0.6127   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -0.4250   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    1.3245    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    0.5811    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    1.0938    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -2.3793   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -1.6583    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    3.5145    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    3.5412    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193    2.7077    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.4299   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812    2.6579   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    1.0696   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.0356    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -2.2693   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.2565   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    1.2753   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.1555   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  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
M  END
> <PUBCHEM_COMPOUND_CID>
63019962

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
95
120
8
31
45
66
122
42
111
118
21
97
14
38
20
79
93
107
85
35
115
11
72
54
19
100
91
68
2
41
108
90
34
103
29
51
25
23
117
43
102
10
99
55
27
116
28
82
4
49
40
16
87
65
69
67
78
98
57
6
33
109
89
3
47
56
70
18
39
83
63
77
121
53
62
112
17
94
32
106
110
26
60
5
12
22
96
52
44
50
13
7
73
36
114
71
76
104
61
74
113
86
46
15
88
75
81
101
9
59
48
37
64
80
119
58
92
24
30
105

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
11 0.66
12 -0.14
13 0.08
14 0.2
15 0.18
2 -0.65
28 0.15
29 0.5
3 -0.57
4 -0.57
5 0.06
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03C19BBA00000001

> <PUBCHEM_MMFF94_ENERGY>
17.015

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.605

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335699425407575476
11206711 2 18338788000671778231
12173636 292 18127688232407867341
12186901 62 18343311361485875790
12932764 1 17989204863037762154
13380535 21 18339367335835906058
13764800 53 18340770347301621153
14123260 362 17967254178356117484
14614273 12 18261384508354204343
15775835 57 18113621140644847852
1741750 31 18269273456759366569
18186145 218 17910388394835232053
20510252 161 18334297603758220555
20671657 1 18049159960578850522
20711983 171 18408042892784690430
21501502 16 18337666404480831074
21524375 3 17979348660575552553
22620623 9 17774991410902670877
22802520 49 17845660239907660992
2306618 200 17168416142883936335
23402539 116 18337389464989598150
23557571 272 18343590658776926494
23559900 14 18056482751930029758
3268164 11 18412259575395301430
6049 1 17703787050525008960
7615 1 17895459363528984154
81228 2 18409167714665414819

> <PUBCHEM_SHAPE_MULTIPOLES>
295.82
7.19
2.42
1.34
6.32
0.74
-0.18
2.06
-1.29
-3.54
0.02
0.13
0.16
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.203

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$