780826
  -OEChem-05221308303D

 37 38  0     1  0  0  0  0  0999 V2000
    4.1715    3.3141    1.0254 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    0.0952   -1.6844 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.9044   -2.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    1.4025   -2.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.5694   -0.8197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -0.5977   -0.8902 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.2933   -3.2458    1.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.7934   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    0.3620   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.3554   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476    0.9559    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120    0.6483   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -2.5615    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3587    1.5596    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -0.6524   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    1.8749    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    1.5672   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    1.7639    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -0.4481    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018    2.1806    0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    0.7601    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -4.0672    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -2.4677   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -1.5249    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    0.7182    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    0.1743   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    2.3547    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.6012   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    2.3419    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    1.7958   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    2.7048    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -1.2302    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459    0.9190    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -3.2055    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -5.1149    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -3.8765    2.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -3.8432    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  2  0  0  0  0
 12 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
780826

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
7
25
2
12
3
13
5
30
15
20
32
11
18
27
28
6
24
21
22
23
9
16
26
8
31
4
10
17
19
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.01
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.45
20 0.18
21 -0.15
22 0.3
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
4 -0.65
5 -0.57
6 -0.69
7 -0.73
8 0.42
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 10 14 15 18 19 21 rings
6 9 11 12 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000BEA1A00000001

> <PUBCHEM_MMFF94_ENERGY>
53.1994

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.466

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18264507215644919850
10382601 240 18342466923613138048
11578080 2 17823423682477939533
12160290 23 17686896533525409734
12549972 3 17606112884396748797
12633257 1 17837790932467500473
12788726 201 17181664394884420226
133893 2 18122031309291003254
13533116 47 18335432214760676915
13583140 156 18411704249325769973
14178342 30 18115888445596420643
14787075 74 17695904819453965799
14955137 171 18056488253139479774
15309172 13 18189610712495968684
17974551 9 17610652742275196001
18785283 64 18333740121857030616
19765921 60 18060140993711607648
201361 129 18342186543805432985
20600515 1 17037531631549207654
21524375 3 18200314441102059180
23419403 2 17751632156967863806
23557571 272 17330273282915142468
23559900 14 17822860758425813661
25 1 17988654042077246620
298252 57 16773528770703264268
35225 105 17539663099817293890
3797600 57 17774452671621952683
392239 28 17909841160478312315
394222 165 18059588948563944313
427121 178 18267608938094452315
458136 41 18261127274035684206
539174 4 18127947781217348874
5845 1 8678350668797221018
5895379 119 16553430491792332281
59755656 520 18265897054741778928
633830 44 18130233747485830900
6442390 28 18194136328210003554
68419 9 17344881140581446671
7097593 13 18050857619760020907
7288768 16 18055351594102177560
81228 2 17470717175631910150
9981440 41 16983762124802156720

> <PUBCHEM_SHAPE_MULTIPOLES>
430.9
6.93
4.04
1.97
2.37
4.37
-0.69
-4.98
3.05
-5.12
2.48
0.69
0.15
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.764

> <PUBCHEM_SHAPE_VOLUME>
247.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$