69401700
  -OEChem-04262408043D

 65 67  0     1  0  0  0  0  0999 V2000
   -5.8431    2.7885    0.2974 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6735   -0.9970    2.4708 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.6917    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -3.7293    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -2.9331   -2.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    1.1688   -1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -0.1467   -2.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    0.4272    1.0970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529    0.0041   -1.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2929    0.2133   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    1.3172    1.8595 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -0.2638    0.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4712    0.0940    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.7816    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    1.4405   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -2.3319    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073    0.6635    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.4476   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.6962   -2.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    1.1143    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -2.1343   -2.2190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0068    0.2181   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    1.3574    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    0.9410   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564    1.5280    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -2.6941   -2.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6732    2.9367   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -4.2775    2.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    3.1460   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0147    0.6312   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8753    1.4617    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -0.7494   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732    0.9117    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9504   -1.2993    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8108   -0.4687    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    0.0332   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -0.6675   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6940    0.0979    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928   -2.3088   -0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -2.0447    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.7241    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    2.2385    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7467    1.4238   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986   -1.8418    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1694   -2.1594    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -0.1288   -2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -0.6860   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -2.2205   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700    1.8926    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    2.0565    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -3.7330   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -2.1110   -2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -2.7006   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    2.9351   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    3.7491    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486   -5.3499    2.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288   -3.8194    3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160   -4.1359    3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -3.8446   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2518    3.1384    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7459    2.3356   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961    4.0978   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.4116   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4429    1.5582    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815   -2.3742    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 59  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 41  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69401700

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
10 -0.62
11 -0.62
12 0.37
15 0.28
16 0.28
17 0.72
18 0.43
19 0.3
2 -0.19
20 0.03
21 0.28
22 0.62
23 -0.18
24 0.09
25 0.16
27 0.28
28 0.28
3 -0.56
30 0.08
31 0.19
32 -0.15
33 -0.15
34 -0.15
35 0.19
4 -0.56
41 0.4
49 0.15
5 -0.68
50 0.15
59 0.4
6 -0.16
63 0.15
64 0.15
65 0.15
7 -0.57
8 -0.87
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
4 8 10 11 17 cation
6 10 11 17 18 20 25 rings
6 30 31 32 33 34 35 rings
6 9 18 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0422FC6400000001

> <PUBCHEM_MMFF94_ENERGY>
90.4345

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.857

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 18272371996454146701
10674148 151 15626230126470955680
10930396 42 13263231298731941164
11763715 3 17243312521399923060
12422481 6 17559380375888136679
12788726 201 17417812812262330632
13140716 1 15612948304832213997
13726171 33 17844523512994907112
13782708 43 17096360623268064874
14068700 675 14634867574398496415
14790565 3 17631723988672297133
15183329 4 11815906638575619581
15297060 5 17346881182824656470
15392192 104 17703796933756661255
15685185 35 18193278727370896388
19319366 153 18409438190632014978
20505436 4 18341609352716385078
20775438 99 15430906287315550338
21641784 216 12829773943179871871
24771293 8 14996288015589297692
25019877 29 16950280724072597650
2838139 119 11455892460378225027
3178227 256 17775293780447195417
4280585 95 12973601157998305109
4340502 62 18187364324968700434
5265222 85 17846213427585742924
6669772 16 15288209564218929527
7226269 152 14908181958707096257

> <PUBCHEM_SHAPE_MULTIPOLES>
656.47
20.75
3.69
2.79
7.03
3.09
1.22
-13.72
-10.43
7.91
-1.37
-0.77
3.01
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1373.501

> <PUBCHEM_SHAPE_VOLUME>
372.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$