11948768
  -OEChem-04242419213D

 39 42  0     0  0  0  0  0  0999 V2000
   -7.4884    1.7388   -0.7168 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0474   -2.2295   -0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -1.2923   -0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.0242    0.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -2.4478   -0.2324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1299    0.0103    0.5935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -2.9410    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -0.7123    0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    1.6050    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    2.7501   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015    0.2682   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    2.5449    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    0.1146   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.1374    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -1.2681   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -0.1704    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.6816    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.1420    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072   -0.1313    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772   -0.8953    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783    1.2159   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9065   -0.3178    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    1.7934   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    1.0265   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0154    1.5747    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    1.7719   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    2.8151   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    3.7029    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317   -0.5383    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    0.1717   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    3.2549   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.7914    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131   -3.9398   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562   -2.5868   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.5148    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.9443    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.8427   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8054   -0.9276    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    2.8420   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11948768

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
11 0.14
12 0.14
13 -0.12
14 0.03
15 0.62
16 0.51
17 0.45
18 0.5
19 0.1
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
3 -0.06
33 0.4
34 0.4
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
5 -0.51
6 -0.49
7 -0.85
8 -0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 6 acceptor
1 7 donor
1 8 donor
3 5 7 18 cation
5 3 5 16 17 18 rings
6 19 20 21 22 23 24 rings
6 3 4 13 14 15 16 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00B652E000000003

> <PUBCHEM_MMFF94_ENERGY>
75.364

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338516447429107382
10411042 1 17762619487088075454
10595046 47 18342735192372158013
10693767 8 17773601503567669822
10835480 77 18409164390598357717
11719270 70 18342450414154640418
12236239 1 17489593346143485891
12403259 415 18335712645474823723
12596602 18 14418148334599941133
12730499 353 18410300211114626834
12769317 202 18342450452345005680
12838862 33 18271231808103629016
13402501 40 18407758148974598165
13540713 4 18266196074512473514
13785724 45 17904476312682273530
14528608 73 18412544310420968557
14931854 50 18059866073045316768
14933364 13 18409451388681393457
15183329 4 18341334413698963841
15196674 1 18410576175954121731
15961568 22 18113900468032942373
17844677 252 18341058406621549273
18335252 98 18409171035376891027
18608769 82 18267588095103948867
19611394 137 17751654367087576227
20157964 124 18413108342278932431
20554085 129 17774708871196148784
20612939 158 18343024354501578075
20715895 44 18410011048420951208
21033648 29 18338227279738280041
21033650 10 14404642999190673419
21315764 268 18187921738145047845
21421861 104 17822556237039903314
221357 26 18271524200159153537
22289505 5 18342177752503380104
22950370 63 9583520927566586259
23227448 37 18341050842767409927
23402655 69 18202001027525075023
23559900 14 18339642213833053587
2838139 119 18409162250881607693
29717793 49 17631734863882464047
335352 9 18412267234181891710
34797466 226 18130511851519284733
3545911 37 18412267271728821248
4073 2 18113624516404851011
495365 180 17417523726909227536
5104073 3 18187933846216635227
59682541 35 18040729065575819609
59682541 52 17417545635305569140
59755656 215 18411986854052667228
6327066 14 18337952423696672700

> <PUBCHEM_SHAPE_MULTIPOLES>
460.02
16.96
2.9
0.71
16.44
0.41
-0.01
-11.74
-2.5
-2.08
-0.26
0.15
-0.04
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.246

> <PUBCHEM_SHAPE_VOLUME>
250.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$