2389991
  -OEChem-06192423173D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.5968    3.0938   -0.0808 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    0.4501   -0.9332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    1.7715    0.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.3851    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -3.6573    0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   -0.1381    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.1830   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.1843    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -0.9055   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504    1.4618   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    0.4169   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    0.5475    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -0.1059    0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -2.5509   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    2.0425    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -1.3650    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2546   -1.7081   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    0.6185   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -1.1968    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    0.2058    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  3  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
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2389991

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.18
11 -0.15
12 0.57
13 0.35
14 0.48
15 0.15
16 0.37
17 0.15
18 0.15
2 -0.29
3 -0.57
4 -0.55
5 -0.56
6 0.12
7 0.07
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
002477E700000001

> <PUBCHEM_MMFF94_ENERGY>
33.5073

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342733061599387672
10967382 1 17834953066611276481
12173636 292 18410006628757146652
12500047 106 18411978053559097964
12716758 59 18341325699246814738
14648413 74 17761211016854836819
15042514 8 18336829822192851139
15669948 3 18335978783170890466
15775835 57 18188210896913176736
16752209 62 18339066146974936043
16945 1 18338508750382541001
18186145 218 18060417984837517240
193761 8 18051125896460226411
20510252 161 18343862234023227857
20524608 308 18412263964809900382
20645476 183 18259992578115122718
20645477 56 18412265060301017032
20671657 1 17764589811591792229
20871998 184 18127414672739404775
21501502 16 18050837832950773769
21524375 3 18189608359064659625
2334 1 18339075982497614090
23366157 5 17682965392592633235
23402539 116 18271516611231243959
23557571 272 18053669358818284852
23559900 14 18272371958954097828
23598291 2 17822563924688243874
23598294 1 18335697256248228440
2748010 2 18338799988015191695
305870 269 18193555567058639737
3071541 12 17691124829690281665
3071541 158 17110724462805315357
43471831 8 18336540508884780107
54173680 148 18193837278195683426
559249 180 18263361400797859946
7364860 26 17836077875775708939
74978 22 18338232782044637568
81228 2 18053087716924481555
8809292 202 18341334508530836618

> <PUBCHEM_SHAPE_MULTIPOLES>
276.02
6.01
3.27
0.71
6.85
1.89
0.06
-3.29
1.02
-2.42
0.03
0.35
-0.08
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.432

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
