268475
 OpenBabel05082101313D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -4.3927    0.6105   -0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -1.3325    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -0.4237    0.5695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253   -1.2960   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.6617    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -0.4241   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    1.4689    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.3920    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.6421   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -0.1103    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.3306    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.6117   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -0.0799    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308   -0.3001   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323    1.0163   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    2.1854   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.7700    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -2.1083   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.3181    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    0.2211    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    0.0332   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.0335   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    2.2385    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    1.9674   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.8496   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.0764    2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.8051   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.1376    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    1.2494    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    0.8461   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    2.4052    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    3.0853   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    2.0013   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
268475

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 0.42
15 0.06
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.84
4 0.37
5 0.37
6 0.28
7 0.28
8 0.1
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 cation
6 1 3 4 5 6 7 rings
6 8 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000418BB0000000D

>  <PUBCHEM_MMFF94_ENERGY>
58.4193

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17604132770838371669
11132069 177 15646769011392046002
11543360 7 18339922726678476310
12032990 46 15123513622540837666
124424 183 17917990546888731698
12670546 177 16271645710463951776
13675066 3 16732990816242427090
13705890 14 12967133804807360504
13760787 19 18343586243798933590
13760787 5 17703519847661364506
14289901 80 18263648522949527522
14993402 34 17846502564620001108
15239154 128 18334861636148934268
15239191 94 10087648078301474092
15309172 13 15357697491670426643
15375358 24 14562801149739151367
15375462 189 10809342265071763284
16945 1 16272217387732584602
17834072 32 18191301572950105629
17959699 21 18333729109223929853
18186145 218 17530686511110871330
19026448 4 18041286542611978426
19026448 5 18411138039212388298
200 152 14548727401135571219
20112054 13 16660645163195871989
20233049 118 17632856421746188496
20279233 1 15985102994165505950
20432913 95 11240001161087261612
20645476 183 18058734735909896094
20645477 70 18335422335851086050
20671657 53 15698282204858220346
20871999 31 18131066065493440327
21503847 285 17895196593230176260
22079108 93 17530974596427561225
22854114 59 16298105397466467305
23402539 116 18341046324730657656
23402655 69 18409452492377121396
23557571 272 18189627201207629811
23559900 14 18129946680999822910
2748010 2 16270221894276563586
3082319 5 18272653467145841264
42 15 9583525325518060805
474 4 17677616526284786092
633830 44 17967816037429965282
9971528 1 18410853227647157050

>  <PUBCHEM_SHAPE_MULTIPOLES>
312.55
8.65
1.46
1.28
0.25
0.56
0.2
1.84
-2.07
0.49
-0.29
-0.32
0.04
-0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
648.246

>  <PUBCHEM_SHAPE_VOLUME>
178.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
