735851
  -OEChem-06192423173D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.9940   -0.4035   -0.9858 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -1.7436    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.2565   -0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -1.4445    0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    0.7972    0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6266   -0.6141    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    0.5280   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536    0.6954    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.5639    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.7834   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    1.8623    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.1843   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804   -0.2383    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    0.2694    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -1.5044    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.6807   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    2.8412   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -1.5748   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.5046    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    1.7485    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    1.3590    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5572   -0.0788    1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
735851

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 -0.15
11 -0.15
12 0.56
13 0.57
14 0.35
15 0.15
16 0.15
17 0.15
2 -0.36
20 0.37
3 -0.36
4 -0.57
5 -0.55
6 0.08
7 0.08
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 3 6 7 12 rings
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>
000B3A6B00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3532

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272375260676127134
11471102 20 18409165532299814860
11806522 49 18413106173336304625
12032990 46 18339931411524296510
12932764 1 17095793399969311281
13571099 22 18410012152121719817
13690532 89 18413387627323533991
14115302 16 17894925035053214711
14144814 61 18412269423850302025
14251717 144 18411417323491884519
14252887 29 18060148608815197726
14576447 43 18272080651900597655
14993402 34 18343868826650028606
15442244 35 18340211765245764609
15477762 27 18411700989028419220
15757776 16 18335700520576379722
15848700 24 18411133619495751556
16945 1 18409175419646982504
18186145 218 17748824125088608553
200 152 18131346419452025181
20201158 50 18407763633510198027
20279233 1 18259987097657562763
20645477 70 18410575102075329695
20871998 22 18199476454697169126
21267235 1 18339654364226539706
21501925 9 18411413999466772408
221490 88 18191312782503005059
22485316 2 18343017796323841831
23402539 116 18201715120754142101
23402655 69 18411413995488491677
23463225 33 18411986840455478668
2748010 2 17904496438676605416
2871803 45 18261392208988031238
4047638 21 8214140772149226004
5104073 3 18411703201268977937
581208 293 18339920514770370864
602551 16 15051438483782948637
7364860 26 18270400611007980920
8809292 202 18187373154894115979
93112 12 18336547213507609311

> <PUBCHEM_SHAPE_MULTIPOLES>
267.39
8.09
1.67
0.71
7.33
0.26
0.07
-2.27
1.36
-1.09
0
0.47
-0.02
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.213

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
