54691671
  -OEChem-04262409053D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.8668    0.7133    1.9707 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    3.4610    1.0620 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -2.1480    2.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -2.8712   -2.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    2.8553   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987   -0.8136   -1.4404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.0854    1.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    2.6756   -2.7408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.0083   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -0.4682    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    1.3449   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395    1.8528    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.1129    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -1.7785    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.5848   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -2.0637    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -1.1056    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    0.3733   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278   -1.8033   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    3.0961    1.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -2.5791    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278   -2.1103   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    2.3413    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3671   -0.3069   -2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -3.3667    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    2.0799   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022   -0.4462   -2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.3090    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.2941   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7255   -2.5514   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    4.0386    2.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    2.5531    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267   -3.5928    0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.8099    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682   -0.4325   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    0.7149   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -0.9813   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -3.2925    1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -3.6600    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -4.1695    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255   -3.0649    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 34  1  0  0  0  0
  8 26  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691671

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
135
137
51
77
82
64
53
21
139
106
84
120
31
110
8
7
1
91
22
111
61
16
13
19
93
92
67
129
69
40
36
114
5
35
122
44
3
41
97
14
66
104
118
95
39
76
38
142
121
130
113
60
24
6
23
80
99
62
88
143
45
100
28
112
12
81
42
37
10
102
79
2
138
90
63
108
96
43
115
136
78
25
131
30
141
55
75
89
46
15
9
32
126
98
134
56
70
50
125
71
94
29
132
86
11
72
52
49
73
83
116
57
119
26
74
17
101
54
85
140
59
107
65
123
124
58
117
27
87
68
34
47
20
18
127
128
103
133
109
48
33
105

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.01
11 0.02
12 0.1
13 0.12
14 0.12
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.29
20 0.29
21 -0.14
22 0.62
23 0.57
24 0.14
25 0.14
26 0.54
27 0.37
28 0.15
29 0.15
3 -0.53
30 0.15
33 0.15
34 0.37
4 -0.57
41 0.45
5 -0.57
6 -0.49
7 -0.55
8 -0.56
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 acceptor
5 1 9 10 11 12 rings
6 13 15 16 17 18 19 rings
6 6 9 10 14 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0342875700000004

> <PUBCHEM_MMFF94_ENERGY>
58.7593

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18342748415976056750
12156800 1 12552149348445694842
12363563 72 17915724419396391364
12553582 1 18341905099004464946
12596599 1 17704079516012248067
12633257 1 18059305287681091811
12788726 201 18269285555740450257
13383661 66 15967671706629720558
13947920 24 16809293775648004102
14114207 22 16091479374042923178
150020 26 14259145750409525509
15664445 248 17533777380089110077
17809404 112 18127666310857469138
20775530 9 18341050816987121431
21285901 2 17684612762032890117
21315764 21 17024292055435863706
22907989 373 17675927594819981063
23728640 28 17910955734002513929
3027735 51 17336731332594669077
86090 222 17690009250685070418

> <PUBCHEM_SHAPE_MULTIPOLES>
510.22
8.43
4.48
2.52
7.47
0.74
-1.02
-7.52
-2.41
-2.15
0.77
-0.49
0.05
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.64

> <PUBCHEM_SHAPE_VOLUME>
286.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$