20901876
  -OEChem-05042403113D

 57 60  0     1  0  0  0  0  0999 V2000
    1.4699   -3.1193   -0.3602 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.6777   -1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -3.9610    0.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4578   -1.3337    1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    2.2887   -2.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.4067   -0.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.6284    0.0403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    0.6841   -0.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9146    0.8501    0.4790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -0.6344    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -1.3708   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.3943    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -1.6426   -1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421   -1.6636    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760    1.7512    1.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5875    0.4015    2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -0.1677    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -1.7096   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374    0.5340   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -1.2916    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -0.4849    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.0119   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    0.1155   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.8940    2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    2.4227   -0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5018    3.5188   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    1.1638   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9286    2.3524   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6239    0.4488    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456    2.7984   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1925    2.0175   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    0.3578    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -2.3221   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -0.7846   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.8249    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -2.3557    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -0.6940   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -2.2206   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -2.2562    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -0.7092    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.9359    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4400   -0.2455    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.5090    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -1.8246    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.3310   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    0.6345   -2.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    2.7571    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    3.8632    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297    2.9462    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    1.2762   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    4.3313    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    3.1390    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068    3.9233   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    2.9426   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -0.4887    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5222    3.7277   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2337    2.3210   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20901876

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.45
10 0.06
13 0.36
14 0.36
15 0.3
16 0.14
17 -0.14
18 -0.01
19 0.12
2 -0.65
20 -0.15
21 0.57
22 -0.15
23 -0.15
25 0.57
26 0.06
27 0.12
28 -0.15
29 0.16
3 -0.65
30 -0.15
31 0.16
4 -0.57
44 0.15
45 0.15
46 0.15
5 -0.57
50 0.37
54 0.15
55 0.15
56 0.15
57 0.15
6 -0.85
7 -0.48
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 acceptor
5 7 15 16 17 19 rings
6 17 18 19 20 22 23 rings
6 6 10 11 12 13 14 rings
6 9 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
013EEFF400000001

> <PUBCHEM_MMFF94_ENERGY>
80.1205

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 16660355962586014672
10280341 67 18127403674099033872
10533779 1 18339632447236184584
10673678 19 18201435857532646979
10939801 23 17968381246579454988
11211813 74 18268426846820379185
11505856 67 17834117820169136198
1200032 147 18114185259282996128
12633257 1 16515683389953670774
12661589 4 10735869565156713956
13383661 66 11892423822492615448
13878862 14 18266160752373676071
13944108 23 18340770330175174960
14117953 113 18272930510402377616
14251764 30 10231761080322995489
14294032 229 18197504128258306495
14359421 15 12319471968997374117
14461889 52 18041288712245976003
14565420 104 18113334189511157859
14739800 52 18188479161113388777
14931854 50 17560810934963034096
15183329 4 12895347790547571203
15198563 99 17480293908804204126
155225 6 18262522601520999212
15979999 66 17696764263817135238
16992828 155 14603867191920252256
16993089 31 13110672926812266013
17134984 74 10879986982821593408
18335252 114 18059290959796838526
19053607 189 18408601487351922344
19301679 30 11530474528264924471
20058555 10 18410291372826831625
20715895 44 18343575239986771896
21033648 29 18337667633279015720
21585481 104 14836412423836233249
21585482 310 8430319051953550705
23516275 100 18333448738096857613
23522609 53 16953664072682980876
23559900 14 18043258941998031595
23569914 2 16912819401301090144
23569943 247 10375878476809354973
270888 7 18338236067626047340
2748736 6 18408315597227660445
2838139 119 18342162346418480285
3411729 13 18335137562117575763
3472631 163 18060413638151057607
34797466 226 17988927717962793855
3534868 343 17201361746364418883
3862424 121 13470109883217654757
3918712 181 18342175600398438632
397830 11 18261403230786937787
4066623 53 17916880002334199140
44249763 50 18130212865834372267
44317340 157 18202000989403418407
444735 82 18338518522404525165
45270241 37 18057607569662733119
465052 167 8286193963946149571
5109719 28 18334587845491228305
5219985 13 18411135887512985454
5372103 7 16701153431264753568
57724786 102 18186795916322764438
59682541 52 16486984972864552244
6695519 79 18193587573846923795
6898599 12 17845925338633463367
7808743 9 18194123147630546766
9849439 229 18408602595431859406

> <PUBCHEM_SHAPE_MULTIPOLES>
598.41
20.8
4.36
1.72
35.43
0.6
0.09
-26.41
-0.57
-3.92
-0.69
-2.52
-0.23
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1271.698

> <PUBCHEM_SHAPE_VOLUME>
334.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$