57395174
  -OEChem-04182404503D

 39 41  0     1  0  0  0  0  0999 V2000
    0.2144    1.9220   -1.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.4368   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1611   -0.2776   -0.7577 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3336    0.0421    0.2407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6879   -0.8518    0.5160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2021   -1.2201    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.6524   -1.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5597    0.9704    1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.0710    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    1.2753    1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    0.8288   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -0.2915    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -1.3023   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099    0.7346   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -1.6174    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    0.4350   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -1.9170    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -0.8908   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.7655    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.9629   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   -1.7103    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.0161   -1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    1.9258    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    0.4962    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    0.4100    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.5280    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    1.6660    2.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    2.0969    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.0419   -2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    1.7546   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -2.1100   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275   -0.8768   -2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -1.7399   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    2.2095   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.7772   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -2.4573    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -2.9490    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -1.1375   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    1.0497   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57395174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.27
12 -0.14
13 0.27
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
2 -0.53
3 -0.81
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 0.14
5 0.27
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 cation
6 12 14 15 16 17 18 rings
6 3 4 5 6 7 11 rings
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036BC7E600000001

> <PUBCHEM_MMFF94_ENERGY>
59.1376

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.045

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18262252070014775182
10608611 8 18200861976723804137
10980938 120 16732700553783688822
11086676 242 17095792235780232648
11578080 2 16735199782469167740
12500047 106 18341607114331541727
13134695 92 16415476034727977336
13221675 6 17385727988931644181
13296908 3 17775567567543131139
13571099 22 17632296756910056843
14115302 16 18411990134785065461
14144814 61 17894629279473625523
14178342 30 18188755249769080627
14289901 80 17059769026714103011
15219456 202 17846211206686055385
16752209 62 17750781169749872541
16945 1 18337956683992350792
17804303 29 18341331115332658035
1813 80 16155092904064200682
18186145 218 18060700572463549403
19049666 15 17988644043197735139
19078846 21 17458333113990686573
19422 9 17167860868116142243
19784866 34 15936991741631828660
19786989 88 13551482496230293270
20233049 118 18341891861782980504
20279233 1 17917988399499944771
20559304 39 18041557061132190187
20645477 70 16845570894194885695
20820808 20 14707216538906969004
21069387 34 16487256543446308935
22112679 90 17749096803513484365
22854114 111 13984657057728250602
22892500 29 17774992484122514824
23402539 116 18040715870782002158
23557571 272 18200586020948776259
23559900 14 18273498949144232838
2748010 2 18271801388826678531
296302 2 18060131076594950968
34934 24 17676491661217031668
474 4 16444484583095018756
495365 180 17560220454247762771
528886 8 18040159521739627366
6049 1 18130231565979684523
7364860 26 18194125350258011037
74978 22 17822855402432887539
77492 1 17313097566573575363
7832392 63 18113343024290326101
81539 233 17345746546732943584
9709674 26 18130780222261176663
9981440 41 16742859195322459180

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.7
1.75
1.57
4.73
0.17
-0.22
0.96
-0.47
0.03
0.09
-1.43
-0.36
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
755.615

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$