70458969
  -OEChem-04192406573D

 79 81  0     1  0  0  0  0  0999 V2000
   -5.4813   -1.9306   -0.8788 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039   -1.5133    2.5703 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252    4.4146   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081   -2.3920    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624   -1.8382   -2.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -2.9559    2.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -0.8109    2.1809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    0.0585   -0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -0.1191    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.8174    1.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.7206   -0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3738    0.6824   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    0.1167    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    2.2521   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.1761   -1.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -0.0382   -1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -0.6219    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    3.0636   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -1.3454   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    2.8132    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -1.8283   -2.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -0.3218    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    3.6704    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -3.3420   -2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    0.6007   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387   -1.4459    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    3.4888    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9296    0.3992   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127   -1.6473    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149    2.1498   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4080   -0.7248    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8192    1.2951    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825    1.7482   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.0390    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -0.3624   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    0.4921   -1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.9993   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -1.1263    4.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.4229    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.7240   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.6554   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -0.3587    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    1.1460    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    2.5824    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.5958   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    0.5011   -2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    0.6277   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    0.5001   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -1.0531   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -1.6974    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -0.4739    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    2.8570   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    4.1295   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -1.6644   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -1.8390   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    1.7570    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    3.0084    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -1.3602   -2.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.5182   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    3.4855    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    4.7282    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -3.8295   -2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -3.6648   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -3.6924   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030    1.4903   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.1921    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6269    1.1190   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -2.5240    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -0.8816    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    1.5968    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8234    2.3978   -2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    0.1996   -2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235   -1.4154    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -2.9328   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -2.6912   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -4.0212   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.5404    4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -0.0413    4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.5806    4.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 35  1  0  0  0  0
  1 37  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 38  1  0  0  0  0
  3 27  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 34  1  0  0  0  0
 10 73  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 28  1  0  0  0  0
 25 65  1  0  0  0  0
 26 29  2  0  0  0  0
 26 66  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 67  1  0  0  0  0
 29 31  1  0  0  0  0
 29 68  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  1  0  0  0  0
 32 70  1  0  0  0  0
 33 36  2  0  0  0  0
 33 71  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 72  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458969

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
206
89
2
169
220
201
153
68
148
81
188
74
65
131
129
101
120
90
191
234
180
22
170
166
97
173
156
157
121
216
40
85
160
96
138
133
217
14
183
4
23
98
10
31
221
212
72
150
161
79
231
141
113
205
151
236
105
33
58
215
207
46
163
142
239
61
9
67
195
107
223
219
59
110
184
99
125
143
179
174
64
1
204
145
104
100
176
122
193
56
154
95
128
165
5
39
15
52
112
70
36
240
139
86
209
71
108
211
24
192
233
28
225
137
226
18
140
213
8
116
11
87
162
168
152
214
158
114
17
135
229
124
42
181
13
12
91
178
230
210
102
198
34
127
218
6
123
38
167
48
32
171
203
182
155
235
69
88
83
77
115
177
202
19
224
80
106
172
228
7
62
54
199
26
35
118
144
75
175
119
44
49
76
189
92
111
66
126
130
146
27
208
109
194
237
185
78
227
51
136
37
190
147
16
187
164
50
41
45
134
82
60
222
232
197
25
20
103
57
159
132
117
149
94
21
53
186
73
29
93
238
43
200
196
55
63
47
30
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.2
10 -0.76
11 0.27
12 0.27
13 0.27
16 0.37
17 0.37
2 1.33
22 0.1
23 0.06
25 -0.15
26 -0.15
27 0.42
28 -0.15
29 -0.15
3 -0.57
30 0.09
31 -0.15
32 -0.15
33 -0.15
34 0.2
35 -0.01
36 -0.15
37 0.11
38 0.11
4 -0.65
5 -0.65
6 -0.65
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.65
70 0.15
71 0.15
72 0.15
73 0.42
8 -0.81
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 donor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 cation
4 14 18 20 23 hydrophobe
6 22 25 26 28 29 31 rings
6 30 32 33 34 35 36 rings
6 8 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04331E5900000003

> <PUBCHEM_MMFF94_ENERGY>
96.5615

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.009

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18343858922856461934
11007060 377 17203036405810732400
11135926 11 16950564346548299930
12202916 173 18411142429196589367
12838863 1 17844796166067406919
12988421 55 17489317351661641830
13692115 27 17343494798469701878
13782708 43 17988927709414868654
14117953 113 18130785690429207071
14279260 333 18187358797362056722
14340393 34 18059858337688398270
14659021 117 18410575068063763889
14725015 67 18341045311688010077
14856354 85 17603310336642124206
15021287 119 18261109690777334740
15183329 4 16515398569624393090
19611394 137 18343584045435113392
21796203 349 18127998461763558873
3504750 166 17630871906042857358
4403749 210 18200862986236881884
469060 322 18059582420994219887
49967989 163 18040729056295041730
5080951 261 18339929221202259089
6009941 240 17676485025592435086

> <PUBCHEM_SHAPE_MULTIPOLES>
745.43
21.89
4.1
2.79
58.2
2.49
2.11
-9.46
3.26
-7.29
-0.94
-4.49
-2.34
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1509.571

> <PUBCHEM_SHAPE_VOLUME>
436

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$