3291246
  -OEChem-04262402473D

 31 32  0     0  0  0  0  0  0999 V2000
   -1.8442   -2.1174    1.9080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    1.0560   -2.5322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -1.4837   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426    2.1988    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    1.4904    0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.3605   -0.2614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    1.8041    0.9221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -0.0581   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.4794   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -0.0076   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    1.4989    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -0.7864   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    1.1335    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.5095   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -1.0799    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    0.3198   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491   -0.9396    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -0.8181    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    0.5813   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.0124    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -2.1760   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.8958   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.4504   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -1.6710   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    2.6259    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -0.5773    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.2527    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    1.2264   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    0.2164    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269   -2.8006    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9373   -2.5853   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  3  0  0  0
  8 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3291246

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.44
11 0.69
12 -0.18
13 0.62
14 0.03
15 0.18
16 0.18
17 -0.29
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.3
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 14 15 16 18 19 20 rings
6 6 7 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0032386E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2126

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17203317948958131751
10369192 42 17758121780176843748
11471102 20 18059856198530043484
11796584 16 17895194376974505570
12186901 62 17385435493232369541
12236239 1 16415763020543321735
124424 183 18410855460160018239
12553582 1 17917720084756424190
12596599 1 16916515859743306398
12633257 1 18131917065480789830
13134695 92 18201430394292269324
13140716 1 17916579976950456326
13583140 156 17824233060369271416
13675066 3 18333729156351973226
13782708 43 18334860537028112355
14115302 16 17967825950235849806
15653759 3 18187927321691865245
16945 1 17917722313232592277
17349148 13 17632572747419291414
18186145 218 18259976085129417489
19433438 48 16845567604365981406
200 152 17632291263757609605
20101258 96 16908091127048524534
20511986 3 16630230429561742659
20645477 70 18201719574376453550
21033648 29 18115291337156346485
21065201 7 17675919915143876371
21618674 57 18408889507710469139
2297311 6 17240491282000340535
23175994 123 18411984637232363965
23402539 116 17845927442338873182
23493267 7 17968087590969042057
23557571 272 17749389239441881389
23559900 14 18186241745008111566
26918003 58 18409168792401759434
2838139 119 17917147183849971265
5104073 3 17917149510909440363
5265222 85 17749974235937900902
59755656 215 17530960242589173115
59755656 520 18187922842958847599
602551 16 17531248425755803995
77492 1 16343991312387091647
9981440 41 15835035265001261667

> <PUBCHEM_SHAPE_MULTIPOLES>
408.34
9.67
2.04
1.6
4.49
0.65
0.2
2.46
0.47
0.28
-0.46
-0.15
-0.53
2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.064

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$