54734650
  -OEChem-05072406073D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.7735    0.8458    1.8806 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    3.5269    0.7212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -1.9775    2.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -3.0919   -1.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    2.8680   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -0.9734   -1.3536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    1.2312    0.9909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    2.4189   -2.9710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.0622   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -0.4316    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    1.2701   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.2230    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    1.8832    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -0.9440    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -1.7179    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -1.7447   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -1.9278    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    0.4061   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    3.2553    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -0.5777   -1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -2.6046    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -2.2542   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    2.4377    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -1.1674    2.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -2.7960   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    1.9046   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -0.6843   -2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -2.8388    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    1.2764   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    4.2231    1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    2.7894    2.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    1.0385    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -0.4237   -2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -3.6058    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427   -0.3872    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.1771    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -2.1282    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -2.6433   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6934   -3.7962   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -2.7745   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -2.8920    2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  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 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  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 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  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>
54734650

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
219
130
8
13
127
74
17
186
1
177
211
118
182
156
196
72
145
86
80
179
62
104
22
216
169
183
176
165
12
15
113
95
217
16
6
55
40
189
79
45
154
138
148
149
56
152
67
132
109
88
100
20
39
10
94
2
65
202
27
173
184
122
136
123
133
89
73
92
42
200
37
212
60
11
51
167
32
146
106
159
178
87
31
197
206
111
64
7
126
98
180
192
102
69
9
125
140
28
208
4
23
141
34
160
71
120
129
93
187
66
193
76
96
63
36
158
78
18
161
181
142
103
33
124
41
84
131
172
59
5
218
114
14
190
29
110
151
68
155
25
199
210
144
24
139
170
220
203
207
117
82
99
49
204
44
137
70
191
105
38
209
135
188
107
57
119
143
116
195
108
54
153
157
47
101
61
53
58
26
175
150
164
81
163
201
214
19
162
185
77
52
198
194
166
85
30
43
21
112
134
48
90
97
213
205
174
147
46
121
215
35
168
50
91
83
75
128
115
171

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.01
11 0.02
12 0.12
13 0.1
14 -0.14
15 0.12
16 -0.14
17 -0.15
18 -0.15
19 0.29
2 -0.29
20 -0.15
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
32 0.37
33 0.15
34 0.15
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 13 rings
6 12 14 16 17 18 20 rings
6 6 9 10 15 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>
03432F3A00000003

> <PUBCHEM_MMFF94_ENERGY>
60.4607

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.742

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17541688022410461953
10928967 22 18272104789707277614
12156800 1 14745672872821815964
12363563 72 18130493146557272548
12553582 1 18336833004557246426
12633257 1 17416994809723200083
13947920 24 16229740088529887822
14114206 34 18041283175352323858
14114207 22 15801542586020385851
14251757 5 18123482574730106316
150020 26 14402699079421868365
15664445 248 17388816671924393117
17809404 112 18126820794979341626
20775530 9 18338239365828712270
21285901 2 17683771648511902965
21315764 21 15793673535813791987
23728640 28 17982741770127581528
238 59 17972592462012065170
58260988 647 18130492107813172855
70251023 43 18340487880082398555

> <PUBCHEM_SHAPE_MULTIPOLES>
510.22
8.26
4.42
2.47
8.39
1.16
-0.15
-8.03
-2.56
-2.39
-0.35
-0.95
-0.21
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1078.482

> <PUBCHEM_SHAPE_VOLUME>
286.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$