93199
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.6620   -0.9270   -1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.7932    0.6927 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1958    0.3714    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.4829    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.9686   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.3686    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -0.3239   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5748    1.9837   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111    1.3450   -0.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.3810   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.6006    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.5284    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -1.2248    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5423   -1.2051   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.5733    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    0.7987    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0133    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.1091    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    2.1251    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -1.9987    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -2.0235   -0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.6970   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533    2.7560    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    2.4907   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    2.1517   -1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    0.7353   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    0.3618   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235    1.0598    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -0.7099    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640   -1.2602    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -2.2488    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871   -1.5368   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -2.0874   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.5634   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  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
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93199

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.45
11 -0.29
12 -0.28
13 0.14
14 0.14
2 0.06
22 0.15
27 0.06
28 0.15
4 0.14
5 -0.28
6 0.14
7 -0.29
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 12 13 14 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00016C0F00000031

>  <PUBCHEM_MMFF94_ENERGY>
16.1522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 17313096476116144707
11132069 177 18272640268663971786
11471102 22 18341883125946191945
11543360 7 15140680314833777859
11715629 250 7997700800426043147
12032990 46 18201721713254414046
12077114 3 12679467452234927563
12596599 1 17846212293492752943
12932764 1 18341885264771404747
13296908 3 18343010073677387429
13675066 3 13686299062983219998
16945 1 18198046011338566464
17357990 137 14404902543641974800
17844478 74 18342172241590743552
18511873 20 12895067388848519596
19766037 51 18260272966449088079
200 152 14923939033805781442
20281407 28 18409163281868768497
20281475 54 18113336379986221691
20645477 70 17899125290363347479
20715346 28 18129643249659483240
20871999 31 17821723902062823197
21061003 4 18131070424521528337
22721475 48 18409164381364520113
231179 274 11455902329775155955
23402539 116 17531246107037660886
23419403 2 12080390106531160280
23557571 272 17677872583713695316
2748010 2 18267282335606699404
305870 269 12103574052057871773
3082319 5 13912593966517273155
3286 77 17203320165287980075
6430166 295 11887676147629251738
6992083 37 14692275227757237944
7615 1 16154258404471225076
81228 2 18043234774480534949
8809292 202 18190453857694359195

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.83
1.78
1.35
1.67
0.53
-0.16
-3.35
0.25
0.51
0.12
-0.13
-0.19
0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.808

>  <PUBCHEM_SHAPE_VOLUME>
167.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
