132317713
  -OEChem-06192423303D

 33 34  0     1  0  0  0  0  0999 V2000
   -4.0849   -0.6080    1.8530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    0.9241   -0.0546 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    1.9948    0.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -0.2173    0.4150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -0.4212   -0.5808 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3601   -1.9410   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    0.1423    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.2707   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -1.6608    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.0598   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    0.7919    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.5093    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    0.7222   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879   -0.1765    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    1.0545   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    0.3953    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    0.6053   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407    1.2341   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.0294   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -2.3291   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -2.4640    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    1.2304    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.2590    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -3.3574   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.8839   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -2.1179    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -1.8815    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -1.1186    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848    1.0801   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    1.6631   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.5353    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    0.9704   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    2.1847   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317713

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.19
10 -0.14
11 0.62
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.14
17 0.19
18 -0.3
2 -0.19
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.66
5 0.14
7 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 18 hydrophobe
1 3 acceptor
6 10 12 13 14 15 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E3021100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1639

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187918512708854961
11132069 177 17240486875553642727
11471102 20 18272367542978683278
12236239 1 16988840562377136821
12403259 118 17895184558689705820
12403259 415 17896316913916050565
12507560 40 17968373455360111918
12644460 14 18411417272532915730
12895836 83 18045239365035699932
13214271 11 18187080676590656615
13583140 156 16951103150068994918
13760787 19 17632285775211476903
14341114 176 17458344117902594648
14341114 328 16515404084236047292
15219456 202 18334575702885322599
15309172 13 18342174492106049446
15342168 16 18342175596049905253
15375358 24 18187079521191745271
1813 80 16985199933629044270
18186145 218 17988636450144104480
18222031 100 12035443922671360154
19784866 170 18187083944601904372
19784866 240 13118004422330962955
19862831 5 16630520752207999712
20279233 1 18113621153635160371
20325693 3 14476961199101118957
204376 136 18342455954335268262
20612939 158 17988647342091620022
20645477 56 18187362117318521973
20645477 70 18270675351175310750
21250096 35 8790892886697484708
22854114 59 18410575084932123767
231179 274 18410289207941021390
23402539 116 17386000715192042963
23536379 177 14908186348232191884
23557571 272 17604147021666623133
23559900 14 17459478736298052134
25 1 18272928336958755294
293599 30 18341048614539187052
296302 2 18409728435414706327
3004659 81 13542478553289074972
4325135 7 18201152243968139487
449060 50 18260546714642502892
474 4 18131068246777644440
4921388 177 15338549552549506757
5104073 3 17896321320552749825
633830 44 17346314942604578136
77492 1 16773506677671055271
81539 233 18409165498510048542
8272917 22 18130507418416982215

> <PUBCHEM_SHAPE_MULTIPOLES>
345.03
10.49
1.79
1.17
2.1
0.7
-0.04
-5.2
-1.22
1.64
0.35
-1.1
0.05
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.011

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
