49786861
  -OEChem-04242403533D

 43 45  0     1  0  0  0  0  0999 V2000
   -1.4504    2.1526   -0.6122 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    1.3184    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    0.4391    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774   -1.3458   -1.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.2809    1.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7218   -1.8871    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703   -0.5211   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.8545    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.3007    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.9736   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.8268    2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    1.1970   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -0.3044   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2353   -2.9047   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -2.4119    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    0.5405   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    2.0352   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329    2.1742   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    1.8187   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109   -1.3307   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294    0.2073    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.8140   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552   -0.3449   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161   -1.8477    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666   -0.4421    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.7043    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607   -1.1488    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.1343    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -2.5562   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -3.8702   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -3.0741   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -3.3726    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -1.7091    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457   -2.5611    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.3898   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    3.0483   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    2.8797   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.6458   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -1.7530   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    1.0089    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    1.6522    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075   -2.6166   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783    0.0159   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 41  1  0  0  0  0
  3  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 22  2  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786861

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.05
12 0.17
13 -0.15
16 -0.15
17 -0.15
18 -0.11
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 0.16
23 0.16
28 0.15
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.4
42 0.15
43 0.15
5 0.6
6 0.14
7 -0.14
8 0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 6 14 15 hydrophobe
5 1 3 8 12 18 rings
6 4 9 20 21 22 23 rings
6 7 10 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02F7AFED00000001

> <PUBCHEM_MMFF94_ENERGY>
61.6713

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336273439608266448
10447042 23 18333728027134257726
105312 117 15647323174385848379
10622 236 18200293533386671815
11545043 162 15051189899792533300
11595378 159 15625940881492036482
11796584 16 17775290516583052999
12107183 9 17840320916732640528
12236239 1 18201723980675542325
12410352 35 18201999945119645662
12523318 42 17131825452531651451
12596602 18 17203611493367859664
12839892 36 17561083579296813967
12925494 130 10807121187492391571
13004483 165 18273207608533081005
13167823 11 18343024393214260444
13533116 47 18342739632455706249
13544653 18 18260556619006256188
13690498 29 18045232544300300278
14251740 57 17845658045659992830
14429115 67 18343586230729227270
1454969 45 18335421310023620740
14848178 5 18201710743507455319
15119646 104 18202002110437290551
15163728 17 14130161943240676999
15183329 4 18411978057922617997
15188451 53 17632003174431315742
15250474 111 18272649060604783102
15361156 5 18117579344055786580
15880784 105 18060424607924611128
17134984 74 18192418891227434767
17349148 13 18060143154090524999
17357779 13 17748824137377892541
17857418 61 18413386531932741682
18681886 176 17203336671380496796
200 152 18341053003457888281
20028762 73 18272647910018258894
20511986 3 18200581592288893732
20645477 70 18333732416511771230
21049683 118 14904567735243833051
21279426 13 17968088665075097253
21285901 2 17821999926293460348
21315764 371 17346596387522292834
21728266 224 17704351074399452455
22079108 93 10303812094724493621
23557571 272 15625684742411867409
23559900 14 17822297945969913308
23569914 152 17032431633053525335
23622692 118 18335975364582332806
2871803 45 17967251983975988568
3004659 81 18412261731601012502
314194 84 18340492265116887577
34797466 226 15647347358761019335
3729539 64 17023735702937195203
4015057 19 18187367691833209537
46194498 28 16951970772291644367
463206 1 18409448115341664826
5283173 99 17895182273588023013
5326457 24 18272369776119227303
573450 72 17917717876747725049
5924683 9 18130787819947274377
59682541 52 18189600791770173655
76465 3 18411695465821867300
960060 61 18186805794288479748
9709674 26 18187373108055501392

> <PUBCHEM_SHAPE_MULTIPOLES>
461.35
13.15
2.76
1.5
1.42
0.55
0.6
6.52
-2.74
-3.17
-0.59
1.44
0.58
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.297

> <PUBCHEM_SHAPE_VOLUME>
260.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$