70208775
  -OEChem-04182419443D

 68 72  0     1  0  0  0  0  0999 V2000
    1.7740    0.5084   -0.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -3.5817   -0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -1.6903   -1.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9228   -2.1024   -0.5887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6321    0.8500    1.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6892   -1.2262    0.4467 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974   -1.0793    1.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0720   -0.4015    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -2.3970    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -3.3645    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.3505    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -0.1474    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -2.7324    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606   -0.8894   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610    1.1457    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    1.3455    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.1075   -2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.0061   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    2.0271    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    1.4651   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    3.4184    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    1.2477    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919    2.0593   -4.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938    1.8596    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334    4.0303    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    3.2510    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    4.2737    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    1.0519    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -0.1943   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518    1.5098    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -0.8857   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6258   -0.3621    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331   -2.2607   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834   -3.4794   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9512   -1.3141    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    0.4021   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0278    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -2.2016    2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -2.8653    2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -3.7395    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -4.2275    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7523    0.0784    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   -0.6472    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    0.9562    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    1.7215    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    1.7801    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    2.0373    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    0.7644    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    2.0129   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    0.4248   -2.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   -3.6752   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    0.5721   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1804   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    0.1659    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    2.9789   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    2.3003   -4.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.3528   -4.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    5.1132    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    3.7714    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532    4.0826    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    4.1014   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    5.3396    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575   -0.6176   -0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870    2.4607    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -2.7640   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0104   -3.4248   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5117   -4.3663   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0257   -3.6048   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  2  0  0  0  0
  3 14  2  0  0  0  0
  3 18  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  1  0  0  0  0
  4 65  1  0  0  0  0
  5 30  2  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70208775

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.84
10 0.14
11 -0.14
13 0.17
14 0.41
16 0.51
17 0.37
18 0.47
19 -0.14
2 -0.62
21 -0.14
22 -0.15
25 -0.15
26 -0.15
27 0.14
29 -0.15
3 -0.62
30 0.16
31 -0.15
32 0.48
33 0.01
34 0.18
4 0.03
5 -0.57
51 0.15
54 0.15
58 0.15
59 0.15
6 -0.57
63 0.15
64 0.15
65 0.27
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 15 hydrophobe
1 23 hydrophobe
1 4 donor
1 5 acceptor
3 1 3 14 cation
3 2 3 18 cation
3 4 6 33 cation
5 4 6 31 32 33 rings
6 19 21 22 24 25 26 rings
6 2 3 11 13 14 18 rings
6 5 28 29 30 31 32 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042F4D0700000003

> <PUBCHEM_MMFF94_ENERGY>
102.9526

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.191

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18053399965405437843
10622 236 18042405729279384507
10939801 23 18271519918250644674
11963148 33 18410565176575214146
11966995 16 18121773097018543127
12107183 9 18271538507660516505
12166972 35 17967812743047676590
14068700 675 18261676948451103746
14394314 77 18412545384200210009
1454969 45 18412823620866284200
15183329 4 7925630042329151594
15250474 111 18413114970283973127
15274700 208 16772092878138771434
15927050 60 17694217077680063384
19303781 99 17968101858930106099
19315092 285 18040436594443646423
19319366 153 18191314981431218270
20567600 70 18410288146820576371
21133410 52 18056181717107556078
21197605 99 18341326764969085690
21223535 225 15864339204714240301
21458453 9 18271234010909714578
23559900 14 17550382939573847624
24893989 43 17268355342196154103
25222932 49 18200875192079808573
392239 28 18269269059140156322
404807 78 17175198115588859003
4149490 64 17241337996232580609
439807 62 18261394494876425619
444735 79 18340193138515804330
4461854 278 17845660385943065271
463206 1 18408892832432206011
474144 1 18262532466880672982
4756261 7 18341036515531775664
50009960 94 18191850422694868331
613672 6 18199742553817320621
6823239 73 17274003314025386893

> <PUBCHEM_SHAPE_MULTIPOLES>
669.82
15.97
5.29
1.99
14.95
0.88
2.4
-13.62
-5.56
0.25
-0.11
-3.46
1.16
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1457.927

> <PUBCHEM_SHAPE_VOLUME>
361.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$