94175
 OpenBabel05082101313D

 48 51  0  0  1  0  0  0  0  0999 V2000
    1.3447   -0.7382    1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    2.4715    0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.2285   -1.0906 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5012   -2.7080   -0.5639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    1.5941   -0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1806    0.7213   -0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2188    1.7200    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    0.1783   -0.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1677    1.7163   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -0.8589   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.5430   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    0.0042    0.9837 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6935   -0.0129    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -0.9242    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777   -0.3019    1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -0.5011    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -2.2207    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.4421   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.8122    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -3.0693   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760   -1.0281   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    1.1992    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.2776   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400    2.7962    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    2.3753   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    1.2996   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    1.5798    1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    2.7391    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    0.0404   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.7095   -2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.6695   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -1.5666   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884   -1.5144    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    0.9188   -2.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.1191   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.7352    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    0.0742    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.1564    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3332   -0.4348    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936   -0.4105    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -2.6019    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    1.5698    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -4.1005   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -1.7320   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    0.5036   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    2.7080   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    3.8472    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170    2.2089    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  1  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  6  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  1  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94175

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.27
11 0.27
12 0.42
13 -0.29
14 -0.14
15 -0.3
17 -0.15
18 0.31
19 -0.15
2 -0.36
20 0.16
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.81
37 0.15
38 0.4
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
6 0.27
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 4 acceptor
6 16 18 19 21 22 23 rings
6 4 14 16 17 18 20 rings
8 3 5 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00016FDF00000004

>  <PUBCHEM_MMFF94_ENERGY>
93.3804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.702

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261105322553163362
10498660 4 18412829054169095273
10646746 165 18340488958124029388
11370993 70 18272371979226518646
11640471 11 18041000691010598647
12107183 9 18263917761943940832
12173636 292 18411982498808207663
12236239 1 18040991873252972371
12403260 363 18338791337797992381
12422481 6 17753312202493265922
12633257 1 18408601461682079092
12788726 201 17827933037092844171
128620 24 14045748140134094512
12916748 109 18412271661697152499
13177829 73 18411416172572752001
13544653 18 11239997837114753789
13583140 156 17560511915308461602
13590594 115 17240475884817430692
13911987 19 15553599772389382512
13965767 371 18042684992717202877
14739800 52 18123466352887354712
14787075 74 10951755396405383610
15238133 3 18411985754420103332
15375358 24 17203331138966377014
15788980 27 18409167744529810170
16752209 62 18342450474426353987
17349148 13 18273214222734925642
17492 89 18191872438549430178
17818456 19 18409444765730949480
17980427 23 18336540616717762276
1813 80 17385718055363618750
18186145 218 17845674597709102807
18222031 100 10954036926156817473
200 152 13398632757671205851
20511986 3 18262499503560621936
20715895 44 18341331068019660369
21033648 29 17345735478786669530
21033650 10 18128280984885849404
21304253 335 18410290272982309874
21421861 104 17896590696954851250
21524375 3 18260832583634631299
21756936 100 17243045554833339684
22393880 68 18126017189729718628
22950370 63 9079117769190320780
23366157 5 18046348531507727131
23402539 116 18272642450539091080
23557571 272 17988650717724807328
23559900 14 17988375788763572382
2838139 119 17168684368556199381
345986 75 17533188927062789536
38570 142 17098091409505200132
404807 14 16835174771764843462
460360 51 18340223902691623971
474 4 17386571408876397724
5104073 3 18114181986096021328
513202 73 16952796261011888746
57724786 102 16950578695965892732
5895379 119 18342185453221759116
6328613 192 18187932832989851492
633830 44 17676779737621415514
6913067 236 14476954554797216394
7226269 152 18060136522740408136
9709674 26 18130516330548182486
9862522 239 17969205751413545501
9981440 41 18410294692730940067

>  <PUBCHEM_SHAPE_MULTIPOLES>
472.21
11.03
2.74
1.41
0.35
0.44
0.4
-5.08
-1.99
-3.43
0.24
1.85
-0.25
-1.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1032.06

>  <PUBCHEM_SHAPE_VOLUME>
251.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
