132317513
  -OEChem-06192423303D

 29 30  0     0  0  0  0  0  0999 V2000
    3.7028    0.1009   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.6680    0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.6238    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.1156    0.3141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2621    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.5621   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -1.0060    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.3234    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5543   -2.4396   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674   -1.7396   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    0.4085    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -2.6784   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7630    1.6316    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    0.6958    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140    1.1716   -0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    0.8206   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8697    2.0223   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -1.9139    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.2268    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    0.5911    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -3.1783   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -1.9598   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -3.5954   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -1.3664    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    2.1913    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    1.1430   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -0.0743   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    2.1051   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    2.9410   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317513

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 -0.15
11 0.09
12 -0.15
13 0.08
14 0.62
15 0.33
16 -0.14
17 -0.3
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
4 -0.57
5 -0.14
6 0.05
7 0.44
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 3 donor
5 1 4 11 13 15 rings
6 5 6 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
07E3014900000001

> <PUBCHEM_MMFF94_ENERGY>
28.5319

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410572886014720521
11045515 52 17264114555279459743
11543360 7 13973974224549362602
11725454 13 18114172034551002067
12077114 3 18261959647092450322
122479 349 18187365471186709776
12403259 415 18338247032244829338
12730499 353 18411144602339122147
12769317 202 18339629041421408197
13103583 49 10954019205216563541
13544592 271 18334018298177785681
13583140 156 17968101961961237858
14123255 352 18333731338000434253
14178000 22 18341045341236290642
14250199 8 18125722280058050915
14251764 30 14189002466967641341
14957384 54 18188762972241578248
15061688 2 18333447638478382595
15475509 84 12252177425371815791
15885798 251 9151176471614608823
17134986 127 18413387657314458558
17834072 32 18409167735713295005
18186145 218 17916886710666491698
193927 3 11455889204355268181
19782 4 18335134306352867849
20281475 54 9799692627338237339
20645477 56 18055924444234160802
21499 59 18342174466600048263
21524375 3 18409728452241368602
21713013 43 12535635955075065905
22182313 1 18265073421336798691
231179 274 18335424569001425818
23402655 69 18201435844484091461
23557571 272 18041297525165205019
23559900 14 18268710515581087298
238 59 18059849554389495485
25 1 18272660034140410954
2838139 119 18334847329433679349
4028521 119 18410572894583497665
43658 37 18412818084436973277
4371632 12 13826170364093997584
474 4 18338232661722230305
5352402 22 8718822111230838933
6327066 14 18336539520894862540
633830 44 17344659030584626818
83771 10 9799690402544970099

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
9
2.74
1.06
3.56
0.73
0.02
-8.55
-2.37
-0.29
-0.47
0.56
0.06
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.169

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
