14632994
  -OEChem-09042105173D

 39 40  0     1  0  0  0  0  0999 V2000
    3.1677   -0.9405    1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8844    0.4248   -0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.4735   -0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2586   -0.6047   -1.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6570   -0.1169   -0.3001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0810   -1.7434    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.0423   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121    0.0025   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -2.6635   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.2000   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885   -0.8276    0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986    0.5518    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.3007   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3778    0.7265    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    2.3831   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.5236    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122    1.2992    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -0.8696   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.6918    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -2.7562    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -1.6911    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    0.8675   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -0.7412   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.9199   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.7109   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -3.5868   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135   -2.7656    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -2.6302   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.1303    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.5279    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    3.1611   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.8506   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    2.0211   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    0.9289    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    2.5736    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    1.3560    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    2.2983    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1553    0.6442    2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2556    1.3725    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  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
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14632994

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.12
11 0.49
12 0.06
13 -0.28
14 0.45
15 0.14
16 0.14
17 0.06
18 0.1
19 0.1
2 -0.57
3 -0.19
4 -0.19
5 -0.19
6 0.16
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 13 15 16 hydrophobe
7 3 4 5 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
15

> <PUBCHEM_CONFORMER_ID>
00DF482200000001

> <PUBCHEM_MMFF94_ENERGY>
44.5065

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 12540695916218769768
10498660 4 16415196724868574985
11769659 78 8934736478078752070
122479 349 18200597015542788444
12251169 10 18040426677247997954
12390115 104 17972897018380888660
12633257 1 17095511946473147672
12788726 201 17910663586301702039
12892183 10 16226041214906938429
13583140 156 17240755199261475765
13675066 3 16877663448756672461
14252887 29 15791735191429507104
14576447 43 8862647006677541121
15209294 21 18263072383383466536
15210252 30 17132122346240755584
15342816 4 10953744391116787771
15422964 175 15213562461104119386
15775835 57 18408603699106436244
16945 1 18116694275855627966
1741750 31 18270961361705758594
1798214 20 9583522001319128673
18186145 218 18341336612943297925
20281475 54 11025801994272131667
204376 136 18409733980280828031
20626108 58 12107799535678756249
20775530 9 11532408526226864232
21503847 285 18129113229341535625
21524375 3 18272932717250377975
21665062 11 18259702302771852756
21756936 100 17100332326104164452
23557571 272 15768916008742508935
23559900 14 17846226492359156863
23590187 173 17060337400958109121
23590187 302 13542465332672439937
23622692 88 18338224995480063026
276578 36 18259708912731302326
2838139 119 16915079949772986536
31174 14 17458614576261694082
427121 178 18335712640768276443
44154327 71 18410298024918634020
4463277 69 11386361577845638489
474 4 18412269449636254629
49207404 50 17676214571612705665
4990 188 13830126179160239493
5281201 14 13254795724878670441
6333272 397 18412831287213874957
633830 44 18130514041841855349
76465 3 8069757260144367829
7808743 9 18267591401754175116
960060 61 9943801179995439905
9999458 23 18260274014500606614

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.8
2.21
1.45
10.87
0.48
0.06
-6.8
2.55
-0.95
0.05
-0.66
-0.13
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.689

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$