67474625
  -OEChem-04192416403D

 24 25  0     0  0  0  0  0  0999 V2000
   -5.1207    0.4005   -0.0571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -2.4530    0.4073 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856    1.0501   -0.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    0.0154   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149   -0.1074    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.9710   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -1.3338    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.6909   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    0.8406    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419   -0.2049    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -1.3749    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -0.5719   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    0.9597    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805    2.2460   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    0.2536   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.3350   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.3963    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -0.2244    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -2.3171    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.1271   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432    1.6059    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    2.1743   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916    3.0859   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127    2.4672    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67474625

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 0.18
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
3 -0.62
5 0.31
6 0.17
7 0.19
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 3 5 6 7 10 11 rings
6 4 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
040594C100000001

> <PUBCHEM_MMFF94_ENERGY>
39.7956

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18335417945971853844
12236239 1 18202562864971034461
13221675 6 18060700589453592071
13538477 17 18060128860560748175
13760787 19 18342737446950517759
13760787 5 18272366460989738261
14144814 61 18272369741622000833
14251717 144 18409165489408144610
14897335 6 18339078302154409272
15279307 12 18272366468941863183
15342168 16 17969791962815123916
15669948 3 17632289116447950895
15775835 57 18342460365139931204
16945 1 18335138640254502834
17834072 33 18411695513551921375
1813 80 18052545370388563358
18175812 5 17313391140183112311
18186145 218 18409445899433296300
19026448 4 17821730512159740589
19422 9 18202001023224911079
200 152 18342170042983965985
20279233 1 16877947122292363289
204376 136 18188213229296455900
20559304 39 18130504137241101634
20645476 183 18200592613681306391
20645477 70 18337670824075908335
21267235 1 18343028756859101519
21499 59 18335984280565369204
21524375 3 18340205293104257856
21639500 275 18335973259663599916
2255824 54 18409168775501556002
22854114 111 18409449184898869008
23048698 100 18411983546453056457
23402539 116 16988270998469816717
23402655 69 18341612603099377061
23557571 272 15626225693484302120
23598291 2 18128833944571390224
25 1 18336264630366084820
2748010 2 18190195657546631394
4340502 62 18113341912458188523
474 4 18335423525351155752
5104073 3 18409729582076042675
537710 114 18131632283674582289
57096353 35 18201431544942214773
633830 44 18413113870023201076
7364860 26 18129945576981938926
77492 1 18202561765459393687
8272917 22 18339083662358172671
9981440 41 17623836234674317064

> <PUBCHEM_SHAPE_MULTIPOLES>
298.31
7.83
1.79
0.87
4.61
0.14
-0.02
-2.32
-0.52
-1.85
0.07
0.38
-0.02
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.776

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$