126816819
  -OEChem-06192423273D

 41 42  0     0  0  0  0  0  0999 V2000
   -0.6028   -1.0806   -1.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.1378   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6686    0.6417    1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.9125   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.4324    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -0.7986   -1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.9300    1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    0.4161   -1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.2933    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -1.0479   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.1553    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    0.6339    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -1.2954    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0184    0.8600   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    0.2289   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    0.4671   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.7413    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615    1.5723   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177   -0.3679    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    1.9458   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7785    0.9756    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472   -0.7365   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -1.7198   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.8480    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -0.9679    1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410    1.3423   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    0.4084   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.2328    2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    1.2067    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938   -0.2437    1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -2.0295    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -2.1828   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9530   -1.4162    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6482    1.3738   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554    0.6448   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7103   -0.0400    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447   -1.8002    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037    2.3323   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1805   -1.1236    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0812    2.9919   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8211    1.2662    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126816819

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.57
11 0.06
12 0.62
13 0.28
14 -0.14
15 0.08
16 -0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
5 -0.66
6 0.3
7 0.3
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
6 15 17 18 19 20 21 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
078F123300000001

> <PUBCHEM_MMFF94_ENERGY>
57.1493

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530687602370350113
10354089 29 17167861972112459224
106641 1 15647059291099134409
10670039 82 17417817197118147273
10730089 173 18412265030072644049
10763959 59 18201439207580972296
11089746 13 18187082896693109727
11128504 68 14405180681729620611
11315181 36 17385726928834338363
11646440 116 18202009849588712505
11724838 91 17531250590925794483
12236239 1 17676203580517062666
12516196 113 12035447237637325239
12596602 18 16877940521223489913
12730499 353 17632861927419872134
13288520 33 9943806682201915075
13402501 40 18272646857313096489
13533116 47 18337105666741672114
13540713 4 15840123719105763666
13668630 136 11167941368358627649
13685833 64 8646479739708038157
13968360 50 16630532800129557230
14123256 10 14979959168194036565
14251751 18 9007055768616135161
14251752 14 17561363959183282174
14251757 52 18335423521763239388
14251764 18 17168146762302892383
14341114 176 15502370119741868466
14576447 43 12751241389468465862
14849402 71 17095816532753469348
14933364 13 18411140233645030531
15048467 5 18040154028481633184
15183329 4 16415483735704493846
15188451 53 13407092422438456433
15238133 3 18040442096312531276
15527383 91 15213019375443052990
15537594 2 11743842447948044693
15716309 27 11818992998027204824
15961568 22 18409451354105838949
17834072 8 17346604093035791894
18006028 8 11674877810067711895
18335252 98 18201445800772645815
190975 80 12757160103362919792
19784866 240 8646771122847350423
20281389 69 18335416876831257648
20374829 77 10015864284528986883
21033648 29 18200020872119799176
21521239 73 14476968878639846796
21637258 2 9799690381054179619
221357 26 16200152079822591392
22224240 67 15574714729227512880
23035841 295 11312058751278413573
23198884 109 15626224624285273777
23559900 14 14045441393459571003
23622692 88 16153429462866429662
25147074 1 16154568625442807039
26918003 58 12324240568411848431
2838139 119 18343577460416740085
2916195 48 18412541020602724337
29717793 49 13686305686139262440
3009799 131 15626222425415161450
351380 3 11600005440418831989
3545911 37 17917994992411842135
4325135 7 18413386558398884527
465052 167 12035448329022982282
5104073 3 14418670555927016868
5283156 175 13110973006616169412
5718773 13 11531068295521558313
5758199 1 17167865287959132664
59682541 35 16515692169241272945
59755656 215 17632582630397307598
59755656 520 18335134319138199279

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
19.58
1.47
1.19
0.07
0.23
0.02
9.46
0.87
-1.62
0.04
1.53
-0.13
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.8

> <PUBCHEM_SHAPE_VOLUME>
229.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
