160065
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.1051    0.6764    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.0426   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229   -0.6522   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1158   -0.6313    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -1.6379    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    0.3658   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.9416   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.4451    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851    0.2663   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263    0.8747   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9956   -0.6069   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    1.0498    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493   -0.6989   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.9577    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    2.2972    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    0.0833    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154   -0.3721    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.6435    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -2.6519    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -1.6758    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.3910   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    0.1901   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.0594   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -1.2907   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -1.7443   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -0.4309    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -2.1430    2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -1.6474    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -1.2218   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    1.7321    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -1.3802   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580    1.5664    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.5054    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    2.9710   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.4568   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297    0.0113    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  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
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160065

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
12
18
27
20
7
26
17
29
28
8
23
16
21
6
22
13
19
24
15
2
5
3
9
4
10
11
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.06
16 -0.15
2 -0.57
29 0.15
3 0.28
30 0.15
31 0.15
32 0.15
36 0.15
6 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 9 11 12 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000271410000000C

>  <PUBCHEM_MMFF94_ENERGY>
43.271

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749113296235594704
12616999 72 17489874838358159574
12932764 1 18187647951328251223
13296908 3 16443345326082373907
13533116 47 17895189944805262779
13631057 29 18046344412312317411
13897977 58 17917717928746398037
14004511 7 10737282442256791749
14252887 29 16371008481560010400
14289901 80 17989209218276771707
15375358 24 16153423956797139657
17834072 33 18131351942605998717
18186145 218 18409168783611118151
19050596 39 18413386523237299179
20233049 118 15698002899224920746
20279233 1 16153429432922718155
20281475 54 18130779049782454487
204376 136 17677336142224090796
20645477 70 17677598796612471035
21524375 3 18266735969138991492
22169311 21 16732700532715183939
22485316 2 17821727222162109323
22854114 59 18040151846416954164
23048698 100 18408038490184788211
23557571 272 16630814331077900901
23558518 356 17470158619625178776
23559900 14 17488469572335340367
300161 21 18409161109095371213
312423 11 18188778223295549065
474 4 18190181372153361988
4990 188 17131844169977859780
77779 3 17918000464221068629
9882013 296 18411981368978594405
9999458 23 17894351112106971364

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
9.66
1.64
1.39
5.35
0.42
-0.35
2.11
-0.46
-1.84
-0.38
-0.48
-0.59
-1.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.893

>  <PUBCHEM_SHAPE_VOLUME>
185.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
