69128361
  -OEChem-04262403533D

 71 74  0     1  0  0  0  0  0999 V2000
   -3.1920   -2.6299   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -4.4276    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.3166    2.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917   -0.1996   -2.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    0.8036    0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -1.4302    0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.5579    0.2983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    3.1658   -0.4004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -2.8431    0.7595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3442   -3.6752   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.3981   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6780   -0.7292   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -1.9310    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -2.3970   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -4.1414    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -3.1325    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144   -2.8797    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -2.8825   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.6313   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -2.1392   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -3.8837    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434    0.0156    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -1.4006   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.3204   -1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    0.1981   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    1.3617    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805   -0.7114   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9390    0.6481    2.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    0.6491   -2.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.7855    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    1.5912   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    3.4387    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    3.4625    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    2.6307   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.9088   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    4.7690    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    4.7928    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5455    3.9374   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    5.4461    1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    4.1500   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -3.1120    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -4.7456   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -3.5016   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -0.9502    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7476   -2.0672   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8889   -2.1519    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -1.8136   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647   -4.9360    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -2.7282    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -3.9139    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -1.3577   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -4.5058    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3468   -0.7797    2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    0.7573    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -2.4569   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287    2.3222   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -1.2357   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8113    1.0776    3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   -0.0977    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848    1.4412    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    1.1749   -2.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -4.6133    3.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    2.9342    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    3.0174   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    2.4362   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    1.1403   -0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    5.2771    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    5.3103    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457    4.7636   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    6.4791    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    5.1506   -0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 62  1  0  0  0  0
  3 16  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 44  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8 35  1  0  0  0  0
  8 40  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  2  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 15 21  2  0  0  0  0
 15 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 28  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 27  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 56  1  0  0  0  0
 25 31  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 63  1  0  0  0  0
 33 37  2  0  0  0  0
 33 64  1  0  0  0  0
 34 38  2  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 39  2  0  0  0  0
 36 67  1  0  0  0  0
 37 39  1  0  0  0  0
 37 68  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69128361

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
62
167
183
153
132
43
177
40
147
120
165
106
63
48
124
223
196
180
130
138
169
228
155
216
193
61
94
149
32
215
222
60
73
70
14
224
55
74
206
211
231
121
97
58
182
50
131
161
64
42
192
195
203
109
214
20
37
148
101
199
47
102
210
229
96
170
54
144
103
164
227
18
217
76
104
116
113
95
212
3
67
45
59
87
86
19
8
201
137
174
27
152
207
178
188
17
145
100
213
2
126
179
166
185
99
198
118
34
23
171
71
44
172
209
92
156
49
139
175
142
220
181
112
189
90
66
173
125
81
163
143
115
111
208
123
160
122
218
225
146
56
221
135
39
91
128
129
140
202
191
89
84
6
184
29
82
150
77
154
162
11
194
158
10
79
186
31
5
15
78
65
85
53
133
200
134
25
205
157
141
105
110
168
51
197
46
204
52
88
30
28
35
127
38
83
187
36
13
57
93
119
75
159
219
108
98
136
69
22
176
107
33
226
4
114
16
24
68
80
151
117
9
7
21
41
190
12
230
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.36
10 0.14
11 -0.14
12 0.1
13 0.3
14 -0.15
15 -0.15
16 0.66
17 0.28
18 0.08
19 0.09
2 -0.65
20 -0.15
21 -0.15
22 0.3
23 -0.15
24 -0.15
25 0.54
26 0.4
27 -0.15
29 -0.15
3 -0.57
30 0.09
31 0.09
32 -0.15
33 -0.15
34 -0.15
35 0.16
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.57
40 0.16
44 0.4
47 0.15
48 0.15
5 -0.57
51 0.15
52 0.15
55 0.15
56 0.15
57 0.15
6 -0.87
61 0.15
62 0.5
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.66
70 0.15
71 0.15
8 -0.62
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 8 acceptor
3 2 3 16 anion
6 11 14 15 18 20 21 rings
6 12 19 23 24 27 29 rings
6 30 32 33 36 37 39 rings
6 8 31 34 35 38 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
041ED0A900000001

> <PUBCHEM_MMFF94_ENERGY>
147.1899

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.034

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18267000826733993538
10842077 115 18052781949682160845
10908659 184 17616540553906394273
11204353 107 18410856551425239492
13636023 51 17460039470132387805
140371 6 17185591317452468748
144659 178 17834954170481266036
15001296 14 18341049735008674011
15320291 9 18337380570323591029
15320467 1 18339921515767016669
15351339 4 18337110051755347622
16112460 7 18201451327440656912
20764821 26 18266450099888465213
325973 47 18124030135678711849
463206 1 18122623847047416061
50677037 204 17765998681319279823
508180 173 18340504347730420314
57527573 199 17617091856161325868
5776283 40 18194697079852605484

> <PUBCHEM_SHAPE_MULTIPOLES>
778.89
12.89
8.5
1.93
8.39
4.87
-0.72
5.21
2.43
-3.37
-3.2
-0.81
-0.9
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1681.72

> <PUBCHEM_SHAPE_VOLUME>
423.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$