17339302
  -OEChem-06192423203D

 19 19  0     0  0  0  0  0  0999 V2000
    4.2535    1.0062    0.2222 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -0.2356    0.9882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -1.7763    0.0794 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    1.3857   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.6565   -0.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.2653   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.2291   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667    1.0894   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.8381    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    1.4804    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    0.5167    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    0.1587   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.6360   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.2883   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.8934   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454   -1.6622   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    2.5395    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -1.7151   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.3491   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17339302

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
9
5
8
4
11
10
6
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 -0.15
11 0.18
12 0.57
13 0.35
14 0.15
15 0.15
16 0.37
17 0.15
2 -0.29
3 -0.19
4 -0.57
5 -0.55
6 0.12
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
010893A600000001

> <PUBCHEM_MMFF94_ENERGY>
29.7131

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18272099322270944481
10608611 8 18408878516915831053
10980938 120 18412822495368438286
11471102 20 18410849962628045381
12032990 46 18336549317577575110
12251169 10 18412547643378906621
12932764 1 17561069328626889253
13380535 76 18336261344747966218
14144814 61 18412260623288206465
14252887 29 18333453144515569642
14325111 11 18410852144445226805
15219456 202 18335696113808078365
15442244 35 18268710502547816584
15536298 74 18343862204279865470
15775835 57 18130789005278931749
16945 1 18339353179982284028
17844478 74 18114180822238849037
18186145 218 18272371966367613479
18522853 276 18413951689515411409
200 152 18201145621112432925
20279233 1 17603866719527090299
20645477 70 18339350877917094343
20871998 22 18056201276283165822
21119208 17 8862949372438560849
21501925 9 18337377271598166946
23402539 116 17967803998942609295
23402655 69 18341603807396602317
23557571 272 17095794460715711077
26918003 58 17968096460719878969
2748010 2 18266165142072994772
42 15 18335422357093216339
449060 50 18334012838847052052
449060 62 18343021125166193296
5104073 3 18337388245097307577
53812653 166 18271800289531387088

> <PUBCHEM_SHAPE_MULTIPOLES>
253.15
8.3
1.5
0.72
5.32
0.1
0.08
-0.13
1.59
-1.05
-0.02
0.46
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.22

> <PUBCHEM_SHAPE_VOLUME>
150.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
