69325856
  -OEChem-04242414223D

 67 71  0     0  0  0  0  0  0999 V2000
    0.9980    0.5745   -2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -2.6167    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -0.7368    1.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -0.6262   -0.9098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -1.5701   -0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760   -1.1759    1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -0.9768    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -0.5943    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -0.1044    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -1.2075    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.9158   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -1.7214   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924    1.3463    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.5184   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144   -2.1037   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    1.7734   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801   -2.2808   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    2.0191    3.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    2.6720   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -2.9499    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -1.4301   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586   -2.2775   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405   -1.7278    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    2.0537   -1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    2.4073    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    3.8510   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -3.1227    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -1.6029   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    3.2329   -1.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213   -2.4494    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    4.1315   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.7134    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    2.8462   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.4585    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    2.5913   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.8975    0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.8964    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.3992    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -1.2697    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -0.6910    3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -0.1704    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -1.9646   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -2.7246   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    1.3930    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    1.9089    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -2.7001   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4099    3.0553    3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    1.4989    4.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    2.0283    3.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -3.4796    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -0.7739   -2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9976   -2.6973   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3318   -1.7193    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    1.3624   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.5633    0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -3.7826    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2952   -1.0503   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    3.4505   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    5.0489   -0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    1.3803    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    3.3872   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    0.9205    2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    2.9317   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    1.6978    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -2.1467    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905   -0.8139    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1250   -2.2097   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 30  1  0  0  0  0
  2 37  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  2  0  0  0  0
 17 22  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 20 50  1  0  0  0  0
 21 28  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 29  1  0  0  0  0
 24 54  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 31  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 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 35  2  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69325856

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.57
10 0.11
11 0.44
12 0.23
14 0.54
15 -0.14
16 0.09
17 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 0.05
30 0.08
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.28
4 -0.66
46 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 0.01
8 0.48
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 6 acceptor
3 3 5 7 cation
5 3 5 7 10 12 rings
6 15 20 21 27 28 30 rings
6 16 19 24 26 29 31 rings
6 25 32 33 34 35 36 rings
6 6 10 12 17 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0421D42000000001

> <PUBCHEM_MMFF94_ENERGY>
106.0482

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.878

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18341051835422215925
12107698 1 18334848403850561058
12156800 1 17753861979776754881
12633046 712 17414702177692907778
12633257 1 18128830637551918280
13636023 20 18121188078952779319
15420108 30 17987260896473027393
17349148 13 17840601602036787301
17809404 112 16950845932888289585
19301679 30 18335138722169942681
19315092 285 18272367602813015235
20691752 17 18190765156824038752
20764821 26 18336546010674459300
20771845 171 17750797851123093782
21033650 10 16298655089230483847
2132832 1 18202005439136957195
22121540 332 13613701569954885019
3459 110 18270964540176717264
392239 28 18337956680256559146
469060 322 18265338313840289010
513532 50 17844543282122839918
57527358 35 16269992027827582128
70251023 43 18334851697389143154

> <PUBCHEM_SHAPE_MULTIPOLES>
729.78
12.41
5.14
2.24
1.13
2.77
-1.22
-12.34
-3.24
-2.03
0.46
1.87
1.05
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1601.269

> <PUBCHEM_SHAPE_VOLUME>
393.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$