54691676
  -OEChem-04232415233D

 34 36  0     0  0  0  0  0  0999 V2000
   -1.3777    1.0293    1.8830 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    3.4638    0.6879 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.9118    1.5609 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -1.5344    2.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -2.5469   -1.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    2.2248   -0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.6234   -1.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.6384    1.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.6529   -0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    2.4568   -3.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.2042   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -0.1308    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440    1.4140   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.9712    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -1.2988    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208   -2.1041    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -1.7862   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    2.8829    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.8868    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -0.5202    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    1.9900   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8694   -1.9476   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -2.7773    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -2.3277   -2.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.3610   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -3.0132    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    2.4698    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    3.7334    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.5012    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -2.3647    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -3.8164    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -2.5823   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -1.5012   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673   -3.1916   -1.9356 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 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 20  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691676

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
64
35
95
111
38
12
170
68
76
32
7
120
126
109
2
75
178
157
70
125
6
29
39
24
1
107
151
50
144
127
59
175
101
163
93
153
104
8
114
91
82
17
4
56
156
43
53
60
182
100
30
41
113
48
42
10
46
167
119
9
177
136
49
173
69
181
71
13
72
176
36
155
14
85
78
143
61
62
16
22
180
23
97
116
118
5
84
28
112
34
137
131
103
79
65
102
164
142
160
139
15
174
19
183
158
154
45
51
20
37
169
47
25
122
88
26
145
105
57
172
98
11
171
54
123
31
106
96
135
133
94
179
52
124
63
148
132
81
80
108
110
185
115
66
87
33
150
99
140
184
159
21
161
138
149
168
27
77
130
134
121
129
40
186
83
166
18
165
128
117
187
86
92
58
141
67
90
146
44
89
152
162
73
147
55
74

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.56
11 0.06
12 -0.01
13 0.02
14 0.1
15 0.12
16 -0.14
17 0.62
18 0.29
19 0.57
2 -0.29
20 0.44
21 0.54
22 0.05
23 -0.11
24 0.18
25 0.37
26 0.15
29 0.37
3 -0.08
30 0.45
31 0.15
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 11 12 13 14 rings
5 3 9 20 22 23 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
45

> <PUBCHEM_CONFORMER_ID>
0342875C00000003

> <PUBCHEM_MMFF94_ENERGY>
38.2398

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18271818878003028270
12156800 1 16684361491552229664
12363563 72 18340196423675298378
12553582 1 18338524023581989458
12596599 1 17847068774084887234
12633257 1 17416990377232509179
12714826 92 18116157679467743168
13383661 66 16543291289630569790
13533116 47 18198913702665970379
14251757 5 17909283386013145024
150020 26 14403534686889630148
15475509 8 18041270012100248287
15635459 17 18045770445498061755
15664445 248 17459749418111436805
17809404 112 18053635046329922930
20775530 9 18410014338244528598
21285901 2 17827043463787535773
21315764 21 16010700612766465474
21315764 371 17265809997950828553
22907989 373 17240771631474307263
23559900 14 16446968396942586264
23728640 28 17693939596648132304
2818148 4 17988098754434671726
3380486 77 15122638437504013445
3737641 26 18268450060331922512
58260988 647 18058991923099574157
70251023 43 18411976966468804667

> <PUBCHEM_SHAPE_MULTIPOLES>
467.93
7.76
4.25
2.42
6.08
1.54
-0.7
-8.71
-1.68
0
-0.28
-1.05
0.01
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.013

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$