62794981
  -OEChem-04232407103D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.9329    1.0308    1.6366 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    0.2423    1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    1.8251   -0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -3.2425   -0.3226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    0.0394   -0.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -1.8444   -0.4165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7624   -1.5911    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.8749   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.2422    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -0.7624    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -0.0813   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    0.1435    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.8248   -1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -3.7082   -1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    0.9372   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    1.3574   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    2.0559    0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    1.8969   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.6048    2.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    2.5984   -1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.7398   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -2.3491    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -1.7122    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -3.8409   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -1.4066    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -0.1574   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    1.4081   -2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191   -4.7484   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -3.6833   -2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -3.1351   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    3.0851    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4921    2.0169   -1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    1.2165   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    2.8716   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.3914    3.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -1.6633    2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -0.3781    3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5881    3.2497   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    3.2519   -1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.9664   -2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  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 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62794981

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
70
56
17
33
98
84
81
23
100
30
22
62
20
48
68
18
103
54
114
99
51
87
123
118
38
116
43
86
78
120
19
117
77
34
122
49
101
10
104
7
94
119
45
93
91
82
28
96
63
46
16
35
83
107
12
3
90
126
67
40
5
89
15
115
72
31
14
124
27
21
95
106
6
11
109
66
36
102
65
53
80
121
105
2
79
127
29
55
61
44
71
26
64
47
58
59
8
9
41
39
37
110
60
25
69
57
76
112
88
73
97
4
74
92
52
13
113
75
50
108
32
42
111
85
24
125

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.27
15 0.08
16 0.05
17 -0.11
18 0.18
19 0.28
2 -0.36
20 0.28
24 0.36
25 0.15
26 0.15
27 0.15
3 -0.36
31 0.15
4 -0.9
5 -0.57
6 0.41
7 0.18
8 -0.14
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 9 16 17 rings
6 8 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03BE2CE500000001

> <PUBCHEM_MMFF94_ENERGY>
56.4598

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17483722027123966515
10498660 4 18341904003993707773
11640471 11 18115310101989580256
12633257 1 17532081718241448553
12788726 201 17975970183076411467
12892183 10 16877950446919186953
13134695 92 17615982010578725639
13294875 104 17845376540064518662
13583140 156 17313394447777760401
13681431 1 17409952240099944759
13965767 371 18041290859065069861
14250199 8 17981334387418393237
14251764 38 17751912520139707677
14739800 52 18052241080493043576
14957384 54 18334576879875348756
15276787 5 15936693658027204857
15527383 91 16877936101775793816
15852999 172 18338796715529934139
16752209 62 18270391840489583575
18981168 100 18049758194068299755
192875 21 18340193099465855577
20510252 161 18126301949966059035
20715895 44 17681819723584746029
21427221 339 18114175333180935016
21713013 43 14189574105445157797
21756936 100 16954533772836110812
22149856 69 18272097042619256721
23419403 2 17333347027372572030
23557571 272 17058361733155366507
23559900 14 18270400469068117263
23598288 3 18191020307930771011
23598291 2 18042394889225027866
238 59 14764058025787831192
474 4 18337956667255697089
576247 118 12251901469026756595
7364860 26 17771062688116051431
81228 2 17412747580889001047
9981440 41 18413392029454074883

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
7.12
3.27
2.08
4.24
2.55
0.97
-6.98
-0.15
-0.4
-1.89
-1.87
-0.04
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.192

> <PUBCHEM_SHAPE_VOLUME>
231.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$