13347581
  -OEChem-05042415163D

 36 36  0     0  0  0  0  0  0999 V2000
    5.9189   -1.1371    0.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -0.8802   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099    1.2921    0.5951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    0.4355    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    0.9972   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    0.7870    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -0.7976    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443    1.1526   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.2767    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -0.6190    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.3284    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337    0.6215   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482    2.2624   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -0.0959    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    0.2300    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -0.7649   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8896   -2.0730   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9584   -0.3590   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    2.0712   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -1.3750    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    2.1196   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.8008    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -2.2926    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    1.2251   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -1.1533    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    2.8421    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    2.5559   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    2.5748   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -0.5402    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5833    0.0440   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9808   -2.0198   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040   -2.3202   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040   -2.8948   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    0.5949    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989   -0.2259   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8903   -0.9219   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13347581

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.14
14 -0.14
15 0.71
16 0.28
18 0.28
19 0.15
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 0.03
5 -0.18
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
6 4 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00CBAAFD00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2494

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18335704918897411704
106641 1 17561358517929203754
10968037 39 18259988166903926761
11315181 36 18273217500116960097
11524674 6 16415479368118666519
12091667 2 17894917304534139929
12107183 9 17470445127939687672
12236239 1 18412547591807845464
12596602 18 17775566442029383834
13167823 11 18410292493005420803
13288520 33 18413107260775446277
13533116 47 16878213178579114064
13668630 136 18413108359501389767
13862211 1 18412826906437046823
14123256 34 18272374191477417655
14251718 22 18408042892652905960
14251732 16 18272086128068393400
14576447 43 18260546697879352090
15183329 4 17894900812144280709
15348495 7 14548728560676904335
15690457 1 17917424372222116431
15716309 27 17561362898521525951
17834072 33 18408042913763901492
17857418 61 18334856099782920635
18222031 100 17675922110162672156
18681886 176 18411416224644960192
200 152 18408604747015354449
20028762 73 18413668019663323686
20645477 70 18187644674236861034
21054139 6 18334575737329736442
21150785 3 15791733023046048675
21267235 1 18410580586516191587
22288116 15 13118283742057420579
22896161 15 18412825802751712536
22956985 138 17629500604336331166
2297311 6 18131638854647588288
23402539 116 18409165489772375509
23522609 53 18194997125598575240
23559900 14 17968380168288903265
2871803 45 17749105582379073888
29717793 49 18334297560803097532
3004659 81 18113332033252458187
312425 54 14908190780770681311
34797466 226 17561088029953992572
351380 3 18342172293599843135
4214541 1 18334859364006018861
465052 167 18201159948659297127
559249 180 18412824673491805367
7495541 125 18060416940912557520

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
18.13
1.72
0.75
7.56
0.16
0.01
-9.69
2.96
1.6
0.12
-0.02
-0.06
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.169

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$