54734653
  -OEChem-05072404063D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.4027    0.2269   -2.0441 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    3.1384   -1.9010 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.8183   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -2.6901   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -1.9504    2.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    3.0343    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.1773    1.4325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    0.8889   -0.8377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    3.5662    1.7463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    0.2911    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -0.5665   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    1.6043    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    1.7086   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.9267   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -2.3861    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -1.4949    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    0.1944    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    2.5963   -2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -1.1461    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    2.2146   -0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    0.8634    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.8176    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.1920    2.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -1.1486    2.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483    2.6880    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247   -2.9656   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -3.1195   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    0.4678    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564   -3.4162    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    3.4313   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139    1.7831   -2.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    0.3315   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.8983    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -2.8593    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797    0.7118    3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.6709    3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.8648   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -3.8509   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -3.5900   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -2.2244   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -3.2428   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -3.9858   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5 16  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 25  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734653

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
30
55
10
87
125
160
52
69
102
45
96
31
47
81
123
76
72
14
120
92
140
103
61
111
44
11
65
26
109
19
95
2
42
149
91
12
79
143
135
85
25
110
126
28
161
66
74
145
49
90
130
29
138
88
3
70
105
53
34
147
73
113
35
139
124
68
151
80
131
141
46
106
134
37
59
89
4
107
136
153
129
13
21
41
119
43
114
127
156
38
104
98
20
17
163
132
7
8
100
23
51
128
75
77
99
108
142
5
83
40
150
155
154
115
117
112
57
122
133
94
22
60
16
101
32
63
152
27
78
18
167
146
137
158
97
157
50
144
39
6
162
33
86
166
84
54
116
56
58
71
9
15
148
118
82
48
24
159
64
121
93
165
164
67
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
10 0.06
11 -0.01
12 0.02
13 0.1
14 0.12
15 -0.14
16 0.62
17 0.12
18 0.29
19 0.08
2 -0.29
20 0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.54
26 0.28
28 0.37
29 0.15
3 -0.36
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
39 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 10 11 12 13 rings
6 17 19 21 22 23 24 rings
6 7 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
03432F3D00000001

> <PUBCHEM_MMFF94_ENERGY>
66.1647

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.818

> <PUBCHEM_SHAPE_FINGERPRINT>
11552529 35 18199160976527471776
12156800 1 13963904669323701350
12363563 72 17821718451285009650
12422481 6 18122655806943447977
12553582 1 18268717284385579455
12596599 1 18187655643409262080
12712778 12 17107895436953104394
13383661 66 8776637589310209211
14178342 30 18271235028706023810
14848160 33 17751070521401061683
150020 26 17698192584886678115
17138139 8 16180730675765511055
17974551 9 17342102494267479240
20775530 9 18041277763471744968
21421861 104 17974321929763253625
3187 122 18335138661755862559
345986 75 18265908015450495409
392239 28 17767669926061580104
469060 322 16532787534944179264
5283178 26 17692545411360952029
6287921 2 18272377515840120758
70634741 139 17114121971607434822

> <PUBCHEM_SHAPE_MULTIPOLES>
524.93
7.23
4.54
2.72
2.88
1.26
0.29
-4.41
4.96
-1.6
-1.45
0.11
-0.48
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1103.876

> <PUBCHEM_SHAPE_VOLUME>
295.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$