68531486
  -OEChem-04262411313D

 31 33  0     0  0  0  0  0  0999 V2000
    4.8069    0.2416   -0.1951 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    0.2597   -0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -2.0537    0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.4390    0.0246 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -2.6730    0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    2.0543   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    3.0386    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    2.8559    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710    0.5877   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -0.3353   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.6546   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -1.0591   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451   -0.7006   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -1.1774    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    0.5062   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -0.4473    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    1.2365   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208    0.7597   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    2.3698   -1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    2.6990    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    3.9559   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    3.6495    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    2.3651    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -2.4243    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -2.5023   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -3.6280    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -2.1161    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    0.8933   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -0.8186    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    2.1714   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464    1.3271   -0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68531486

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.08
11 0.41
12 0.72
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.62
20 0.1
21 0.1
22 0.1
23 0.1
24 0.4
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
4 -0.6
5 -0.9
6 -0.07
7 -0.2
8 -0.2
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 4 donor
1 5 donor
4 2 3 4 12 cation
6 13 14 15 16 17 18 rings
6 2 3 9 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
17

> <PUBCHEM_CONFORMER_ID>
0415B51E00000002

> <PUBCHEM_MMFF94_ENERGY>
69.7769

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18041001786422658939
10608611 8 18335419088871004437
10967382 1 18411135831683366812
11471102 20 18410854339226353575
11615757 297 18272941535324515371
116883 192 17910397178254258310
12403259 226 18334572409040818207
12507557 5 18413109472203497665
13134695 92 18270389504206352588
13140716 1 18194959880041935394
13922767 16 18411698815854186120
14790565 3 18337679736523872852
14866123 147 16753530483855887795
15081414 286 18342465811685859668
15196674 1 18335984160237654639
15442244 35 18339926991660083609
1601671 61 18410573990074204884
17802600 8 18335699464193727525
18186145 218 18201446933846946073
18785283 64 18189898797886530516
19784866 9 18113898256582999154
20233049 118 18334014995342621428
20681677 76 18335978757622548343
21041028 32 18268426824316206116
21478907 32 17690281512957339690
21524375 3 17768249368409043548
221357 26 18410008793731757237
221490 88 18335710467689222691
22289505 5 18337950095570703644
22854114 111 18340207504622174617
23557571 272 17385999581732036597
23558518 356 17830731320250496282
23559900 14 18186800301246931941
25 1 18336264634671562718
3060560 45 17918280839934416150
34934 24 18413101771686189174
350125 39 18194406808112835675
3524813 1 18261104171480861597
49207404 50 18117848917604000699
5104073 3 18334579006042195659
5895379 119 15266245586192003969
6438718 38 17414710965238004453
7364860 26 18412544335921772812
7832392 63 18342451590811876430
81228 2 17691976964271430386
9709674 26 18335424603604309483

> <PUBCHEM_SHAPE_MULTIPOLES>
362.44
9.41
2.92
0.79
5.61
1.08
-0.02
-0.13
-0.15
-2.66
-0.45
0.15
0.2
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.318

> <PUBCHEM_SHAPE_VOLUME>
210

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$