137639
  -OEChem-06192423153D

 19 19  0     0  0  0  0  0  0999 V2000
    4.0118   -1.5701    0.1023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -0.5673    0.9343 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    1.2909   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -0.6380   -0.2482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.1331   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -1.0031   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    1.2428   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -0.4970    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.7490    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690    0.8791    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.0741   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -0.8273   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -2.0763   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    1.9794   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671   -1.6510   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.8203    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.2877    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501   -1.8861   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -0.5569   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137639

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000219A700000001

> <PUBCHEM_MMFF94_ENERGY>
29.5799

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18202845456728939098
10219947 1 18272649051982816550
11471102 20 18411694409122762541
11543360 7 15647346237901337206
12032990 46 18410013195899129502
12932764 1 17703501194433820597
14144814 61 18413106169199508473
14252887 29 18202002080346333714
14325111 11 18411133649534226757
15442244 35 18341332193332448080
15501101 241 18335979848011537236
15775835 57 18058733648876922861
17844478 74 18187082866939808869
18522853 276 18344143687398299881
200 152 18130775772985768551
20339313 130 18343868796949156738
20645477 70 18410844461076068063
20871998 22 18129386990857793310
21501925 9 18339347618047037106
23402655 69 18413100671863182381
2748010 2 18338220584021265940
42 15 18409732854735691291
4990 188 12324243807086241322
7364860 26 18270959158946847896
8809292 202 18187651331409978139

> <PUBCHEM_SHAPE_MULTIPOLES>
239.84
7.59
1.63
0.73
4.78
0.32
-0.07
-2.91
-1.27
-1.2
-0.03
0.41
-0.06
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.679

> <PUBCHEM_SHAPE_VOLUME>
144

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
