132317409
  -OEChem-06192423303D

 32 33  0     1  0  0  0  0  0999 V2000
    2.6088    1.9792    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -0.2106    0.4223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.3661    0.9603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.4119   -0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3373   -1.9424   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    0.2044    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -2.3285   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -1.6664    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381    0.0054   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    0.7648    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    0.7310   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    1.0993   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.3147    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.0097    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    0.7357    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    1.0818   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.0412   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.3739   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.3807    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    1.2967    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.1200    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -3.4174   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -2.0226   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -2.0456    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -1.9328    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.0120   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    1.6686   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -0.5948    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -0.2985    2.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637    1.0119    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    0.7795   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.0096   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
77
17
42
31
48
94
22
50
84
66
51
12
24
76
41
65
45
87
37
96
79
36
21
23
38
68
89
43
74
19
62
35
9
6
92
55
52
69
75
73
29
80
72
98
40
33
86
64
32
25
27
13
3
83
30
63
59
85
88
58
54
81
91
61
71
14
28
2
97
20
46
82
11
90
4
49
18
53
26
39
56
93
67
60
5
8
47
57
95
78
44
34
16
10
70
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.14
14 0.16
15 -0.15
16 -0.3
2 -0.66
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
4 0.14
6 0.3
8 0.3
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 3 acceptor
6 2 4 5 6 7 8 rings
6 3 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12

> <PUBCHEM_CONFORMER_ID>
07E300E100000001

> <PUBCHEM_MMFF94_ENERGY>
37.069

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18189610549788241437
10922049 32 18335987540461487978
11471102 20 18341892957252926218
11543360 7 14692280802856526640
11796584 16 13398636030505111148
12119455 92 18408317787391618074
12236239 1 17203327789118564097
12507560 40 17822291241135112927
12644460 14 18335139739819086530
12895836 83 17971215831211500468
13214271 11 17822008735297556215
13296909 8 14851874834092562383
13544653 18 8790615809714420568
14026960 21 18187649158166887349
14123255 52 18340199782413446704
14289901 80 17022905652908602737
14341114 328 15936414463673120228
15219456 202 18260830350193601955
15279308 16 18114179692646482845
15309172 13 18412543223636103899
15375358 24 18040713628603182693
15775835 57 18273209802981437207
17834072 8 18271815614354345158
1813 80 17198837224480366390
18186145 218 18059571433988075472
18222031 100 11674877792956018312
19784866 170 17967254182524445004
19862831 5 17060616707002507609
20279233 1 17895196567539240235
204376 136 18411419526841996222
20645476 183 17418083326492785087
20645477 56 18337948013049849276
20645477 70 18268142072295656247
21250096 35 9223238433476151252
21499 59 18343860022062134199
21524375 3 18340484568604422142
21639500 275 18200296767533058669
2255824 54 17986110708305028511
231179 274 18408322172790500166
23402539 116 17203895158509190424
23402655 69 18130785629287080437
23557571 272 17531249422641838797
23559900 14 17024035843403994926
25 1 18343018891561750714
293599 30 18411140277375659188
3060560 45 18272367560232327998
3071541 37 18412264995902894302
449060 50 18186804668806665741
474 4 18343865511098773817
4921388 177 15697712714054612373
4990 188 17418379103441552702
633830 44 17632858650275292648
77492 1 17060048191293800919
81228 2 17547835808538745658
81539 233 18334576819888218210
8272917 22 18128820750785109423

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
9.13
1.86
1.02
1.24
0.86
0.03
-5.02
0.16
1.3
0.32
-0.71
-0.05
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.551

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
