72884576
  -OEChem-06192423243D

 42 44  0     0  0  0  0  0  0999 V2000
    6.4551   -2.2506    0.0702 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    2.7726   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    0.1052    1.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -2.6180   -0.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472    1.8992   -0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.2114    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.3103   -0.4015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0775    0.1307    0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    1.4979   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    1.5434    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    1.3445   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    0.3296    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.1673   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.4845   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    0.0649    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.1516   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.5091   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.5541    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -1.4332   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -0.3701    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -1.5206   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -1.3638    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9048    0.7103   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577   -1.2883    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    2.4534    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    1.6342    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    1.2904   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    2.2636   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    0.4152    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -0.5975    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -0.8024   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618    0.1901   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    3.4639   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.0597   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753    0.7261   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.5931   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    1.3276    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -2.2027   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -0.3146    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675   -1.8074   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -1.5323    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    0.6592    0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  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 24  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72884576

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
106
194
153
123
134
204
107
57
102
6
187
88
94
80
66
154
52
191
185
174
40
97
208
100
210
73
78
192
155
167
119
24
39
115
44
200
43
197
49
140
108
96
184
59
91
158
143
56
3
201
63
211
70
53
60
173
163
113
64
170
112
72
121
28
27
18
130
139
11
193
127
203
180
150
23
51
186
175
159
47
90
79
179
132
12
161
162
45
120
67
86
93
99
165
84
169
172
95
129
7
189
109
147
196
131
54
146
50
46
92
182
128
68
74
20
33
177
71
37
145
181
8
19
41
26
89
82
110
209
212
9
151
202
31
76
75
171
42
81
103
135
85
136
36
206
125
199
176
148
116
5
104
137
122
141
58
25
168
4
149
164
55
101
178
10
198
38
87
190
152
15
29
69
61
105
156
21
195
205
207
48
77
117
34
111
118
144
157
62
17
160
83
98
126
114
133
65
35
1
32
138
183
124
142
14
22
30
188
13
16
166

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
12 0.3
13 0.3
14 -0.14
15 0.57
16 0.36
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.57
22 0.19
23 0.69
24 0.36
3 -0.57
33 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
42 0.37
5 -0.57
6 -0.66
7 -0.42
8 -0.73
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
5 7 8 21 23 24 rings
6 14 17 18 19 20 22 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0458216000000002

> <PUBCHEM_MMFF94_ENERGY>
55.3619

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14418129639119030541
10670039 82 14490464253930622382
11405975 8 18340772628108551153
11545043 162 18335699455820213545
11796584 16 18412824681164264434
12166972 35 18187089481284890397
12236239 1 18202282506728038433
12516196 113 18410011031678743400
12616971 3 17917709140937225901
13167823 11 18335980973509207343
13533116 47 18272651281445279360
13675066 3 18131627910986288293
13685833 64 18334577949147898226
13782708 43 18129100186164525135
14251751 18 18340768229751199951
14341114 176 18336549408378640693
14341114 328 12967126099567602758
14528608 73 10737284657958925274
14848160 23 18202561769796747466
14863182 85 16773810194778515540
15183329 4 18113335280400792643
15348495 7 18130783511952690747
15419008 42 18055066563029222261
15788980 27 18131350830167218989
17349148 13 16487262079416514421
17492 89 18191871334531357855
17844677 252 18335706061327174345
17857418 61 18272934933569754955
18222031 100 18342469110558139100
19784866 240 18341056246247503730
20645477 70 18334294305703222404
21267235 1 17967537887401416139
21641784 216 14201674204759189358
22079108 93 10087630499258683828
221357 26 13118279261805266966
23522609 53 17459776742656678844
23536379 177 18409729564769702073
23559900 14 18338512040544066481
23569943 247 17532643547240522739
26918003 58 18060138747527938615
300161 21 11671788156866294609
3004659 81 18333735715289267278
338550 245 18339080505167301078
4072396 5 16487257668437602916
4073 2 18042127729215741282
4214541 1 18409729560896727893
463206 1 17894624834468006810
465052 167 18413111662890201630
5104073 3 18059300971439270611
542803 24 12613027293320883717
559249 180 18410009901870287967
59755656 215 18187921747235999191
59755656 520 16515688828115224857
633830 44 17168144597818781837
6913067 236 14908177530163543753
7495541 125 17845373409207173585
960060 61 17458351853312638406
9841814 1 16630250319919619264
9971528 1 17822009864705702580

> <PUBCHEM_SHAPE_MULTIPOLES>
448.21
15.44
2.07
1.19
6.35
0.12
0.04
7.49
1.06
-0.73
-0.17
-0.6
-0.17
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.952

> <PUBCHEM_SHAPE_VOLUME>
247.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
