49792229
  -OEChem-05102418483D

 56 59  0     1  0  0  0  0  0999 V2000
   -5.4162   -3.8699   -0.5332 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7784   -3.7142    1.1544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512   -3.3583    1.4306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    4.2363    1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -1.4374   -1.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8448   -0.4749    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9902    1.5686   -0.2462 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9186    2.8551    0.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.6637   -0.6541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.1828   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    2.1378    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122    1.2424   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    3.2313    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.0398   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    2.0137    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1041    0.4292   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.8573   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    3.5364    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.1206   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -0.9233   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3233    1.0272   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9113   -1.6777    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -0.2665   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -0.4240   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194   -0.8570    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3364    0.2728    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1304   -1.0797    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -0.7552    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -3.1240    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325   -1.7841   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.3678    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189   -1.6900   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6786    0.4617    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919   -0.5670    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    0.6740   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248    2.1502   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.7315   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.7853    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7150    3.8132   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822    2.8864    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    4.4474    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.0346   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525   -1.3969   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032    2.0772   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433    1.4134   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.7940   -1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -0.7667   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -0.3597    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178   -1.9098    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862    0.7381    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9325   -1.6494    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0976   -2.6629   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    1.1764    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473   -2.4943   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    1.3419    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0663    0.3659    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  2  0  0  0  0
  6 34  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792229

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.34
10 0.1
11 0.09
12 0.51
13 0.54
14 -0.15
15 -0.15
16 -0.14
17 0.12
18 0.3
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 -0.14
23 0.06
24 0.57
25 0.14
26 -0.15
27 -0.15
28 -0.14
29 1.16
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
37 0.15
38 0.15
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.45
6 -0.53
7 -0.49
8 -0.34
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 donor
1 9 donor
5 7 8 10 11 13 rings
6 10 11 14 15 17 19 rings
6 16 20 21 22 26 27 rings
6 28 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02F7C4E50000000F

> <PUBCHEM_MMFF94_ENERGY>
100.5799

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17988920055524626084
10100884 174 18261110820423292602
10391435 84 18410287008326935079
11135609 99 18335702779966522198
11181472 205 11600009860884431698
11756154 5 18412545418559733735
12522641 68 16955044719178001733
12643181 29 18335419063560143239
13740195 50 18342730833307322658
14068700 675 18260271875506679613
14150022 121 17275108280130098169
14279260 333 18261109656265258131
15274700 256 18335980957247145594
15461852 350 17894352147188912540
15538507 19 18197494236885801207
15728490 51 18334573543097287778
17686467 74 18411130343312015096
18608769 82 18341890792811156490
19303781 99 18042405910248694847
19611394 137 18342738541882406752
20721686 146 11599460065909456259
22002106 203 18127688438994202535
22899556 10 17621050763736690985
23576562 1 9727047855325790107
249057 3 8069735309156985124
2747138 104 18202007612237428220
3383291 50 18408325484242603322
3418910 222 18271815622977071328
3711267 37 13830129512271490818
4073 2 18199752440584154836
4461854 278 17846499253527959710
44802255 64 8358257043063990025
4616759 239 17917433090715064243
5104073 3 17844252817637114166
5109719 28 17418088828952649436
54583773 228 18334583486495191724
5719381 82 17967819375210801219
58902169 19 17022913362596452463
59682541 35 18131346411115304760
6698420 124 13901895731854882342
9663363 56 18272365353183977973
9953998 17 18130791127357019921
999808 66 18272647948302640054

> <PUBCHEM_SHAPE_MULTIPOLES>
645.33
30.38
4.03
1.16
66.92
0.14
0.11
19.77
-9.65
-10.09
-1.68
0.15
0.18
1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1407.754

> <PUBCHEM_SHAPE_VOLUME>
353.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$