117336
 OpenBabel05082101313D

 41 43  0  0  1  0  0  0  0  0999 V2000
   -0.2050    0.2688   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    2.0995    0.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -0.9165   -0.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9327    0.2232   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.8129    0.7292 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8332   -0.1563    0.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8157   -1.5809    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598    1.0613    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.3822    1.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.9107   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.2209   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184    1.1885   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.0225    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.3599    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    0.6294   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -0.5053    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    0.0067   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -1.1280    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666   -0.8719   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.7009    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.7816    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.2990    0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -2.1188    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    1.1040    2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    2.0275    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.2814    2.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.4960    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.4200   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -2.4353   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -2.6651   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.6410   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.9500   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -0.6787   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    2.0034   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.6675   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    1.6704   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.3124   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -0.7079    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    0.2060   -2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237   -1.8123    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329   -1.3568   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  1  0  0  0
  6  8  1  0  0  0  0
  6 21  1  1  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
16
2
22
21
18
8
14
11
15
9
20
19
4
3
12
10
13
6
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
13 0.63
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
37 0.15
38 0.15
39 0.15
40 0.15
41 0.15
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 4 11 12 hydrophobe
6 14 15 16 17 18 19 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0001CA5800000010

>  <PUBCHEM_MMFF94_ENERGY>
95.8806

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 13254786958650401212
10366900 7 18342460348086532819
10759866 29 17822015336799998826
11370993 70 17095518509119917763
11543360 7 17095526218585843233
11615757 297 17561362894168458483
12363563 72 18344145886664233049
12553582 1 18202004334976765185
12596602 18 15984821588731607451
12670546 177 17531249491218786639
12707595 3 18341612650586597457
128620 24 18335140903506887695
12916748 109 14201398275059458421
13224815 77 18343022185759351785
13296908 3 18260547818765537547
13464513 79 17775567567616834756
14004511 7 13695864809981597041
14178342 30 17701818774297673040
14252887 29 17132114653959095328
14386348 63 18410292528003683651
15183329 4 17917421001089371045
15375358 24 18411973659744315579
15635459 17 18342177765240660451
16945 1 18202560662048444040
1813 80 17489602176707633297
18186145 218 13045941292006421545
18222031 100 17847056710032948989
19862831 5 16950279581500117297
200 152 18334011687890586737
20279233 1 18412820292092420035
20281475 54 18260551151871194921
20645477 70 18201147841104330365
21065199 12 13830133897216437895
21069387 34 17531806840344950194
212847 35 10087647000433442267
21503847 285 15698286615937384962
22854114 59 17275099539902668363
22892500 29 16008750247100769084
23402539 116 16660637466677735708
23402655 69 16225763004152377653
23557571 272 18263351512860206013
23559900 14 17895184472346916874
25 1 11097850761862408665
2871803 45 18273214179510920247
296302 2 15502381144448209196
3082319 5 16153706531475382257
474 4 15409178911211268410
4921388 177 15936417749649824755
5281201 14 16950562168894443655
9709674 26 18340202977948307671
9971528 1 13695864818556038774
9981440 41 14493888330486460261

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
9.38
1.58
1.53
8.12
0.02
-0.07
1.02
-2.03
-0.36
-0.09
-0.83
-0.06
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
821.204

>  <PUBCHEM_SHAPE_VOLUME>
213.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
