69700063
  -OEChem-04192411233D

 67 70  0     0  0  0  0  0  0999 V2000
    6.0003   -1.4939    1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.2707    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    2.6608   -1.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -2.9382   -0.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -1.5857   -0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -2.2922    0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5778    0.2432   -0.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.8163    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064    2.5982    0.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932   -2.8666    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -2.7027    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178   -3.6217   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -2.1249    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622   -3.0129   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -2.4041   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -2.7996    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   -0.9839    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -1.0380    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    1.1559   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    0.3214    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    2.3468   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669    0.8541    0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    0.4127   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612    1.3638    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4901    1.5851   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    3.2361   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083    1.7433    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    2.4704    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2782   -0.6253   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    2.9343    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7614    1.6752   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5524   -0.5085   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2693    3.6157    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2947    0.6433   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    2.2250   -3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -3.4543    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -2.0591    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -3.6839    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -4.6674   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -3.6341   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.0856    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -2.0998    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -3.6543   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -2.0223   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -2.8257   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.3155   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -1.0643   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -3.8903    0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -2.4287    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -2.8695   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    0.5244   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -1.5722   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610   -0.0440    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    1.3893    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533    4.1662   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414    1.5096    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -1.5453   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198    3.6267    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3630    2.5672   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9640   -1.3121   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2897    0.7430   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573    4.0310    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0145    4.4166    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    3.2898    3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    2.5130   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2207    1.1369   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193    2.7080   -3.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 50  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 51  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 52  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  1  0  0  0  0
 24 54  1  0  0  0  0
 25 31  2  0  0  0  0
 26 30  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 33  1  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 34  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 61  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69700063

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.57
10 0.3
13 0.27
14 0.27
15 0.27
16 0.3
17 0.69
18 0.69
19 0.12
2 -0.57
20 0.12
21 0.08
22 -0.15
24 -0.15
25 0.31
26 -0.15
27 -0.15
28 0.17
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.14
34 -0.15
35 0.28
4 -0.81
47 0.37
5 -0.73
50 0.37
51 0.37
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.55
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
1 7 donor
1 8 donor
1 9 acceptor
6 19 21 22 26 27 30 rings
6 23 25 29 31 32 34 rings
6 4 10 11 12 13 14 rings
6 9 20 23 24 25 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
57

> <PUBCHEM_CONFORMER_ID>
042789DF00000002

> <PUBCHEM_MMFF94_ENERGY>
98.2118

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.107

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18271515512115352896
10533779 1 18336256929553598228
10930396 42 16370718245625378959
11017883 126 18041005071688448132
11146346 142 17985810760758301868
11973864 196 18190734238779710997
12522641 68 18201439233277696598
12975358 362 18265923317770696345
15150948 74 18409728473774825020
15685185 35 18409444830271568311
15781502 685 18059861627622264968
15840311 113 18333730200499038062
17686467 74 18040435508676762967
20609170 114 17605556759479093659
20691028 202 18408606998237704350
20766409 102 18341902930984639593
20982279 24 12175341482869456061
21585482 111 18334860558803168132
21647283 7 18041565857731647664
23516275 100 18410009910165655316
23522609 53 17344925014369091459
2748736 6 18411419492508521258
3418910 222 18343306964341685345
3918712 181 18408599241057204521
397638 26 14996283621669137121
4169191 19 18409450280426733345
4258327 124 18342459249108226375
54039377 194 9799697016905297883
5776283 40 18201995564616682881
6057620 51 18342450431830245355
6636735 143 15864076490006829249
99344 41 18409167740266777092

> <PUBCHEM_SHAPE_MULTIPOLES>
672.79
35.16
5.03
1.72
9.5
0.63
-0.75
-35.95
-6.29
-5.99
0.29
-0.77
-1.01
-3.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1432.833

> <PUBCHEM_SHAPE_VOLUME>
371.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$