3179326
  -OEChem-04252406203D

 70 73  0     0  0  0  0  0  0999 V2000
    7.7196    1.1274    0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382    3.4771    0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -2.7394   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    1.3607   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -0.0590   -1.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1646    1.8830   -0.5196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -0.3858   -0.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -3.8991    0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946    0.4372    1.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    0.2030    0.3164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.4072    1.9228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.8534    1.8563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -5.0217    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -5.2064   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.1458   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    0.1782   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.6011    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -5.0346    1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -6.1211    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    1.0910   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -2.7867   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.3128   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.5717   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -0.3219    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.4619   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802    1.4495   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2053    2.7913    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    3.3292   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941    2.4170    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    1.1143    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    1.3087    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624    0.5238   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485    2.2832    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    0.7132   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8593    1.6878   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843    2.4729    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8030   -1.0321   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8721    2.8991    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -4.0511    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -6.1664   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -4.4271   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -5.9508    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -5.2769   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894   -0.6375   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.7306   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -1.6475    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -1.6608    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -5.9895    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -4.2384    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -4.8749    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -7.1179    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -6.0287    2.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -6.0570    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -3.8385    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8069   -0.4802   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -0.3662    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -1.3288    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    2.8664   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    4.3871   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1102    2.6594    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    2.3594    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410   -0.2236   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    2.9098    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8141    3.2478    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042   -1.5534   -3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724   -1.7891   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -0.5654   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9492    2.6680    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4441    3.8907    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8929    2.9162   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 34  1  0  0  0  0
  5 37  1  0  0  0  0
  6 35  1  0  0  0  0
  6 38  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 20  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  2  0  0  0  0
 25 58  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 36  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  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
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3179326

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.36
10 -0.71
11 -0.42
12 -0.23
15 0.3
16 0.44
17 0.36
2 -0.36
20 -0.14
21 0.57
22 0.57
23 -0.15
24 0.32
25 -0.15
26 0.08
27 0.08
28 -0.15
29 0.56
3 -0.57
30 0.46
31 0.05
32 -0.15
33 -0.15
34 0.08
35 0.08
36 -0.15
37 0.28
38 0.28
4 -0.57
5 -0.36
54 0.37
55 0.15
58 0.15
59 0.15
6 -0.36
62 0.15
63 0.15
64 0.15
7 -0.66
8 -0.73
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 10 12 30 cation
3 13 18 19 hydrophobe
5 1 2 26 27 29 rings
5 9 10 11 12 30 rings
6 20 23 25 26 27 28 rings
6 31 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0030833E00000001

> <PUBCHEM_MMFF94_ENERGY>
99.7917

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.134

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18337393717123278495
11135609 187 18412262818554727457
11693224 71 18409726249434601657
13150687 139 17846229851962215604
13773456 30 18335990800057095731
14150023 79 18336831892587951542
14190465 44 18126275583763670648
14910700 183 18189332369426773178
15001296 14 18197497329952792375
15150948 74 18265911322950522211
15276724 80 18267870476504011669
15484559 13 18340780230327759990
16993438 75 18195530526097657871
19319366 153 18271524212896096374
20554085 129 18130496497116982736
20642791 105 18121504815346914450
20721686 124 18261957354002544146
23522609 53 17559413357585913185
23845131 108 18410298034151945410
25223398 141 18121222245111222120
4073 2 18411422800445631467
4093350 32 18188491264183996329
4149490 64 18261961756459807683
4366758 6 18409727370252390896
504843 32 18190467240923664858
5912855 24 10734510560743220908
6057620 51 18343577448423134725
9961470 85 18410581686883121734

> <PUBCHEM_SHAPE_MULTIPOLES>
716.92
22.39
7.73
1.63
11.43
18.02
-0.21
-34.75
-2.29
-3.12
3.07
1.37
0.75
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1522.1

> <PUBCHEM_SHAPE_VOLUME>
401.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$