14165820
  -OEChem-09042106443D

 39 40  0     1  0  0  0  0  0999 V2000
   -1.7249   -0.1143   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -0.8929   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.1628   -0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0928    0.2440   -0.6909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0131   -1.9775   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.9727   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -1.0223    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.1254   -0.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2317   -1.2280    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    1.1160   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -0.1362    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -1.9642   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    1.2344    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.8441    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9244    1.7220   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337    0.1998    0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    2.0397    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.0962   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.9110    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -2.2773   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.2410    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    1.9061   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -2.0123    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -0.5983    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -1.8971    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -1.0952    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209   -0.6383    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.0051    2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.9552   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -2.1123   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -1.4636   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    1.7719    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671    1.8292    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    0.7463   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    1.6230   -2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    2.3321   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    0.7634    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.6175    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    2.5101    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 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>
14165820

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.28
13 0.14
14 -0.12
15 -0.3
16 0.5
17 -0.3
2 -0.57
34 0.4
35 0.15
36 0.15
37 0.06
38 0.15
39 0.15
4 0.14
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 17 hydrophobe
1 2 acceptor
6 3 4 5 6 8 9 rings
6 3 4 7 10 11 13 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>
1

> <PUBCHEM_CONFORMER_ID>
00D8273C00000003

> <PUBCHEM_MMFF94_ENERGY>
42.8181

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409453587271924429
11132069 177 18410852144993742603
11471102 22 16732692857540067008
11715629 250 17703783721661740049
12202030 40 13407611331227375800
12251169 10 18113609106119792688
12382932 28 18408320012126655353
12696612 119 18187079512454130584
12932764 1 17313393266492467847
13140716 1 18195812868915517505
13172582 1 18187638077071823866
13380535 76 18336550515947375114
13538477 17 18262799712715159738
13581323 91 18272360971198529771
13764800 53 18338808934384544795
14289901 80 18341620304355300179
14787075 74 17973737058349676491
15536298 74 18272654506480480119
15775835 57 17896322587452096012
16945 1 18199190761624567782
1813 80 17823130121985418882
18186145 218 18263083232370532085
19422 9 18272099244861254151
19786989 88 18040715904455905916
20559304 39 18342457028029483048
20671657 1 18410860945239443622
21501502 16 18340780238616448321
21524375 3 18043259135466115444
21730867 7 16805323305715457840
2255824 54 18261120621163387362
230 275 18411697656117966770
2334 1 18410860936507084181
23419403 2 14163010127813814290
23526113 38 17416152618513607548
23557571 272 16486961930196086649
23559900 14 18269838627379918607
2748010 2 17685475573475390238
296302 2 14562814403612438636
7364860 26 18202004274778891678
7832392 63 17910677566414273897

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.05
2.06
1.36
4.15
0.14
0.03
-1.23
0.55
-0.67
-0.14
-0.95
-0.18
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.123

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$