69231900
  -OEChem-04232402463D

 72 75  0     1  0  0  0  0  0999 V2000
    2.8138    0.7093    1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    2.9129   -0.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.5108   -2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -4.7960    0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557   -0.9742    1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    2.2649    0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -0.0790   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353    0.1441   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.0867   -0.5234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -2.0005   -0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.6095    1.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9747    3.9278   -1.2866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4373    5.0491   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    3.3022    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    2.6364   -1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    5.7065    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    4.3456   -2.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238    0.9564    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.2979   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.0599   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    0.7781   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -1.2619    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -2.5094   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    0.7258   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    0.9472    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    2.1775   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    2.3866    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972   -1.2452    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -1.7630    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332   -2.4374    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044   -3.6849   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.9060    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -3.6488    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -3.1449    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -3.9551    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357   -3.3392   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -5.9988   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    4.4323    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    3.7419   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    5.9436   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    5.3284   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    2.9519    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    3.4512    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    2.7877   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    1.8353   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    5.4061    3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    6.6318    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    5.9262    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    5.2526   -2.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    3.5579   -3.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    4.5472   -3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.1318    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.6233   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076    0.1693   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252    0.6767   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    0.9374    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.5774    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -0.3348    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -2.5792   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019    2.6487   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    2.2473   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    2.4651    0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030    3.0123    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -0.1115   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -2.4023    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -4.5918   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -3.6021    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503   -5.0346    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1326   -3.9265   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -6.8105   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -5.9620   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -6.2412    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 32  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 21  1  0  0  0  0
  9 32  1  0  0  0  0
  9 64  1  0  0  0  0
 10 28  1  0  0  0  0
 10 36  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 30  1  0  0  0  0
 22 58  1  0  0  0  0
 23 31  2  0  0  0  0
 23 59  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  2  0  0  0  0
 29 32  1  0  0  0  0
 29 34  1  0  0  0  0
 30 33  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 34 35  2  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69231900

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
192
123
139
186
217
48
205
111
142
6
23
220
199
91
79
49
194
190
84
197
93
221
118
8
35
172
100
43
204
40
81
113
143
74
202
152
195
162
218
103
224
160
137
196
45
132
188
72
61
89
136
158
94
70
115
55
135
12
222
14
28
198
225
210
161
148
180
104
219
85
99
155
5
47
193
230
76
203
25
108
185
216
169
33
214
68
120
107
191
167
150
66
86
212
51
31
96
146
9
71
200
117
189
226
138
83
140
128
176
20
62
145
26
227
201
184
39
141
41
63
209
223
153
78
125
207
179
75
60
182
116
147
32
129
90
56
87
18
82
112
127
183
149
133
50
174
4
159
134
126
208
53
154
57
157
10
178
156
168
92
228
69
119
164
17
130
36
11
22
151
27
170
163
80
166
121
21
58
105
215
124
213
175
102
59
122
73
177
2
77
13
44
98
211
131
88
229
110
19
181
95
109
7
37
46
171
15
114
29
16
54
101
30
34
206
187
144
165
65
24
38
67
97
52
173
64
1
42
106

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 -0.62
14 0.3
15 0.3
18 0.69
19 0.12
2 -0.56
20 0.57
21 0.36
22 -0.15
23 -0.15
24 0.37
25 0.37
26 0.28
27 0.28
28 0.41
29 0.09
3 -0.57
30 -0.15
31 -0.15
32 0.54
33 0.08
34 -0.15
35 -0.15
36 0.16
37 0.28
4 -0.36
5 -0.57
58 0.15
59 0.15
6 -0.66
64 0.37
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.24
8 -0.84
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 cation
1 9 donor
6 10 28 29 34 35 36 rings
6 19 22 23 30 31 33 rings
6 2 8 24 25 26 27 rings
6 6 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0420651C00000003

> <PUBCHEM_MMFF94_ENERGY>
149.6792

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.901

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 17903086864369883933
11093857 51 17900829562639594276
12107183 9 18196662800204700227
12633046 712 18409164377101611471
12788726 201 17833009160550903150
13583140 156 17988070210129689851
14068700 686 17975696409529281331
14394314 77 18117555137478337786
144659 178 18267309737629617764
15131766 46 16052604230237725762
15200665 1 17110732713880797312
17492 89 18410574024471626619
19319366 153 17839737402465197670
21133410 127 18041553775778849725
21703447 108 18268146642235772179
23559900 14 18341041969776316099
3103668 31 17468759589399501836
4015057 19 18340193108308569023
46939830 39 18117286860941058436
508180 173 17972589997144734641
6086070 43 18342179955430862621
6695519 79 17620493723188231499
6703917 75 17760099801405347708
9981440 41 17832424567792800897

> <PUBCHEM_SHAPE_MULTIPOLES>
707.19
12.28
9.2
1.54
14.53
0.28
-0.33
6.4
-0.86
-13.46
0.25
-1.09
-2.23
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1496.45

> <PUBCHEM_SHAPE_VOLUME>
392.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$