735854
  -OEChem-06192423173D

 19 19  0     0  0  0  0  0  0999 V2000
   -4.6056   -0.0735   -0.9740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    2.5078    0.0305 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -0.7790   -0.2181 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -1.5504    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1930    0.5427    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1581    0.2111    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    1.2167    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -1.1288    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709    0.8823   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -1.4632   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4578   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -0.3225    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    0.4147    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1384   -1.9634    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.5416    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    1.6649   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982   -2.5060   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865    1.5003    0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.1311    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  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 15  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
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  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>
735854

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <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>
000B3A6E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.9403

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334857195078618032
10219947 1 18342461434760653222
10608611 8 18334856173240619017
11401426 45 18410289220620259890
11471102 20 18409727374104168580
12032990 46 18411710863475049062
124424 183 18186801370224381163
12932764 1 17240753017249245355
13571099 22 18341896311369124849
14144814 61 18411986840840555313
14251717 144 18412541011722775823
14325111 11 18338239378623696433
14911166 2 18408040697740098991
14993402 34 18343866614763093630
15477762 27 18342174470810541663
15757776 16 18410290272676406682
16945 1 18411145731234831042
18186145 218 18334002896672761069
193761 8 17762624293097379050
200 152 18060695096485813247
20201158 50 18409169891781472971
20606313 2 18409728473636921293
20645477 70 18411983563438019831
20871998 22 18127701435126552062
221490 88 18192719062143653931
23402539 116 18200869578821159925
23402655 69 18340198605930018053
2748010 2 18121789592657421642
7364860 26 18271806899080140072
74978 22 18339080492545564747
8809292 202 18187654629876127355
93112 12 18409447024904729135

> <PUBCHEM_SHAPE_MULTIPOLES>
244.01
7.08
1.65
0.71
5.02
0.51
0.07
-1.01
1.4
-0.79
-0.05
0.45
-0.02
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.185

> <PUBCHEM_SHAPE_VOLUME>
141.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
