59200620
  -OEChem-05052402163D

 71 75  0     1  0  0  0  0  0999 V2000
   -2.2489    6.3570    0.7926 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3594    1.8481   -0.1382 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    3.0332   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    2.8878   -2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -2.6507    2.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838   -3.1551    1.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    1.7359   -0.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    0.4716    0.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -0.0559   -2.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.5579   -1.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592   -0.0455   -3.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.5733   -3.0327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254    2.8904    0.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5841    2.9374    0.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1253    2.8941    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223    1.7361    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    3.3214    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -0.6427    1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.8359   -1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    2.3685    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.6687    1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.9623    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    0.4670   -2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -2.5470    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    5.0632    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713    2.7631    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3354   -2.5998    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -3.7694    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    4.1103    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -4.3948    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -3.8221   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -4.4070   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.8684   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -1.4603   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -3.9589   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -1.7396    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -2.3096    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -2.5977    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -1.7547   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -2.3317   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379   -3.1854    2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    3.7904   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    3.8485    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.9048    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    3.5809    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    1.8868    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    1.7084    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    0.8162   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.5026    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -0.6844    2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -0.5051    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    3.8284   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    1.3165    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    5.4209    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923   -0.2937   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    0.5156   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483   -2.0476    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -2.1548    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    4.4173    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -5.4883    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -4.1350    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -4.3180   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -5.3586   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -2.8713   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848   -4.3758   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -4.3044   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -1.5278    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -1.5422   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -2.5604   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -2.6018    3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404   -4.2241    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 52  1  0  0  0  0
  4 19  2  0  0  0  0
  5 37  1  0  0  0  0
  5 41  1  0  0  0  0
  6 38  1  0  0  0  0
  6 41  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 53  1  0  0  0  0
 21 25  2  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 28  2  0  0  0  0
 24 57  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 59  1  0  0  0  0
 30 35  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 34 39  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 38 40  1  0  0  0  0
 39 40  2  0  0  0  0
 39 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59200620

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.19
10 -0.71
11 -0.42
12 -0.23
13 0.3
14 0.28
15 0.14
16 0.27
17 -0.14
18 0.41
19 0.57
2 -0.19
20 -0.15
21 -0.15
22 -0.14
23 0.32
24 -0.15
25 0.19
26 0.19
27 -0.15
28 -0.14
29 -0.15
3 -0.68
30 0.14
31 -0.15
32 -0.15
33 0.46
34 0.05
36 -0.15
37 0.08
38 0.08
39 -0.15
4 -0.57
40 -0.15
41 0.56
48 0.37
49 0.36
5 -0.36
52 0.4
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
62 0.15
63 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
8 -0.9
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 3 acceptor
1 3 donor
1 35 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 10 12 33 cation
5 5 6 37 38 41 rings
5 9 10 11 12 33 rings
6 17 20 21 25 26 29 rings
6 22 24 27 28 31 32 rings
6 34 36 37 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0387546C00000001

> <PUBCHEM_MMFF94_ENERGY>
80.7778

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.285

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18267876145607037528
10581848 31 18191028894055302879
11421498 54 18193009312092166740
12128747 34 18263626464303340181
12156800 1 17983040876567229318
12422481 6 17703242801007023609
13636023 51 17171210070422783926
14020679 6 17906168456217216363
150020 26 18043239352403605695
15264996 142 17478345140613419930
15781502 409 16607178425320218221
17974551 9 18056460778143737200
22889206 1 17907575088456997809
44426695 316 16535158159101419866

> <PUBCHEM_SHAPE_MULTIPOLES>
775.85
10.61
8.89
2.61
3.93
5.87
-1.48
-11
4.92
-3.2
3.4
-1.53
-0.74
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1672.594

> <PUBCHEM_SHAPE_VOLUME>
427.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$