135397685
  -OEChem-08092309103D

 85 92  0     1  0  0  0  0  0999 V2000
   -3.7358    1.1975    3.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    2.1417   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -4.1475    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -3.8110   -1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -2.1126    2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -1.4682   -1.6039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    1.3058    0.8477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    1.4191   -0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -1.5464    0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -1.3404   -1.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.7769   -0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0197    0.3564    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0558    1.7208   -1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    0.8086    1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    2.5581    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    2.7462   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    2.4204   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133    1.7835    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290    2.8172    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035    2.7256    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -0.4780   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -0.6085   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.7153    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251    1.2425   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3389    2.7136   -2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300    1.7926    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -0.5792    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305   -0.1179   -1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5715    3.5055    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189    3.6704   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -1.6041    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026   -1.2969   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4807    3.3874   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    2.7286    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5972    3.7821   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8353    3.6655    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -0.7638    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.1882   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -2.7996    0.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -2.5260   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -2.9741    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -2.5903   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.9560    2.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -1.4215   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -5.6384   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -4.8445   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -4.7435   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.0195    3.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -1.4054   -2.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    0.4966   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -0.1359    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    1.1613   -2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    2.4917   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -0.0654    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    1.3091    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6409    2.5426    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572    3.3732    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824    3.3439    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    3.2211   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -0.4714   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -0.6635   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    2.4197   -3.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6537    1.0736    2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6680    3.8332    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    4.4165   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2777    3.6104   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2636    2.7316    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4844    4.3132    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5440    4.3982   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147    0.0602    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    0.7169   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -3.5961    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -3.4433   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -6.3718    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -6.1843   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408   -4.1644   -0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -5.5340    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -5.3610   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -4.2345    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -1.3177    3.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -0.8163    4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.1300    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.4505   -2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -2.2546   -3.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -0.4644   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 41  1  0  0  0  0
  3 46  1  0  0  0  0
  4 42  1  0  0  0  0
  4 47  1  0  0  0  0
  5 43  1  0  0  0  0
  5 48  1  0  0  0  0
  6 44  1  0  0  0  0
  6 49  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
  9 31  1  0  0  0  0
 10 22  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 50  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 51  1  0  0  0  0
 13 17  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 18  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 19  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 20  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 18 20  1  0  0  0  0
 18 26  2  0  0  0  0
 19 29  2  0  0  0  0
 20 30  2  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 33  1  0  0  0  0
 25 62  1  0  0  0  0
 26 34  1  0  0  0  0
 26 63  1  0  0  0  0
 27 31  1  0  0  0  0
 27 37  2  0  0  0  0
 28 32  1  0  0  0  0
 28 38  2  0  0  0  0
 29 35  1  0  0  0  0
 29 64  1  0  0  0  0
 30 36  1  0  0  0  0
 30 65  1  0  0  0  0
 31 39  2  0  0  0  0
 32 40  2  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 36  2  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 37 43  1  0  0  0  0
 37 70  1  0  0  0  0
 38 44  1  0  0  0  0
 38 71  1  0  0  0  0
 39 41  1  0  0  0  0
 39 72  1  0  0  0  0
 40 42  1  0  0  0  0
 40 73  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 74  1  0  0  0  0
 45 75  1  0  0  0  0
 46 76  1  0  0  0  0
 46 77  1  0  0  0  0
 47 78  1  0  0  0  0
 47 79  1  0  0  0  0
 48 80  1  0  0  0  0
 48 81  1  0  0  0  0
 48 82  1  0  0  0  0
 49 83  1  0  0  0  0
 49 84  1  0  0  0  0
 49 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135397685

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
62
1 -0.57
10 -0.63
11 0.36
12 0.36
13 0.14
14 0.14
15 0.44
16 0.44
17 -0.14
18 -0.14
19 -0.14
2 -0.57
20 -0.14
21 0.33
22 0.33
23 0.54
24 0.54
25 -0.15
26 -0.15
27 0.09
28 0.09
29 -0.15
3 -0.36
30 -0.15
31 0.18
32 0.18
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 -0.15
41 0.08
42 0.08
43 0.08
44 0.08
46 0.28
47 0.28
48 0.28
49 0.28
5 -0.36
6 -0.36
60 0.06
61 0.06
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.66
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
6 17 19 25 29 33 35 rings
6 18 20 26 30 34 36 rings
6 27 31 37 39 41 43 rings
6 28 32 38 40 42 44 rings
6 7 11 13 15 17 19 rings
6 8 12 14 16 18 20 rings
7 7 9 11 21 23 27 31 rings
7 8 10 12 22 24 28 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
49

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
182

> <PUBCHEM_CONFORMER_ID>
0812013500000001

> <PUBCHEM_MMFF94_ENERGY>
194.5561

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.33

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18194972829115391643
10838868 217 18408046208557686420
11693224 71 18410848838048649597
12013929 27 10375603616119138216
12422481 6 15285349605199088698
13782708 43 10015584965425684796
15320294 125 14201401560614767017
19053607 189 18188225254935756247
19246450 95 18335695092439097304
19304144 158 18412267263904544039
21033648 29 18187652388076934431
21796203 349 13767924650730903206
23522609 53 17533506883876847428
23528521 120 18338221680641771429
23569914 2 17315336052695856933
25269216 80 13973964312219004525
4112364 45 18115301160258112579
4366758 6 18412542093838243657
4403749 210 18339642355903843876
44880168 125 12540982944714859209
5372103 7 18413386518800381241
57816373 69 9582643500804272513
6201320 77 12180114350591211632

> <PUBCHEM_SHAPE_MULTIPOLES>
953.26
25.14
6.81
2.64
12.02
5.36
-0.99
-47.43
-0.25
-2.06
1.14
-1.3
0.77
3.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
2120.055

> <PUBCHEM_SHAPE_VOLUME>
501.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
