2123690
  -OEChem-05032420593D

 51 53  0     0  0  0  0  0  0999 V2000
    5.9130    2.2864    1.5316 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7050   -2.0459   -0.4713 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.1587   -0.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    1.9297    0.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.9606   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.5684   -1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -2.8923    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -2.5934   -1.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    0.7715    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622   -1.1641   -1.6242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887    1.9405    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029    0.5964   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    0.2857   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    1.9768    1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6831    0.7039    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -1.0802   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.1600   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -0.6666   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    0.6890   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -1.5512   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -3.0313    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.8205    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    2.6394   -1.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -3.4116    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.5400    1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    3.5068   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    0.5353    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.0091    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    1.9113    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    2.8521    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    1.3928   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057   -0.3570   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    2.9060    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224    1.1426    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -0.1384    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5537    0.6928   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    2.2179   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -2.6045   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -0.4684   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -2.7402    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -3.8877   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    3.2583   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    2.2313   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6853   -3.7040    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -2.5581    1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735   -4.2409    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -1.0597    2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    4.3391   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    3.9089   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2908    2.9187   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    0.9371    3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2123690

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.12
10 -0.76
11 0.37
12 0.37
13 0.1
14 0.28
15 0.28
16 0.08
17 -0.15
18 0.2
19 0.08
2 1.5
20 -0.15
21 0.28
22 -0.02
23 0.28
25 -0.15
27 -0.15
28 0.16
3 -0.08
37 0.15
38 0.15
39 0.42
4 -0.56
47 0.15
5 -0.36
51 0.15
6 -0.36
7 -0.65
8 -0.65
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
5 3 22 25 27 28 rings
6 13 16 17 18 19 20 rings
6 4 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002067AA00000001

> <PUBCHEM_MMFF94_ENERGY>
87.3357

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18202559580360484504
11578080 2 17917440834235552667
11796584 16 16009901341370153161
12553582 1 18040997297944399494
12633257 1 17894903062184995176
12644460 14 18042143031952511124
13140716 1 18336553810414021413
133893 2 17169272748293620004
13583140 156 17632009857405391555
13911987 19 11742679168956434643
14178342 30 18408885148239938286
14251751 18 11602819086268450736
14341114 328 18041266751866668432
14787075 74 17774429491810108497
14840074 17 18187640341148051164
15163728 17 16056889013205643721
15840311 113 17916307130943072489
17349148 13 18412819192723321357
17980427 23 18341600572917171469
1813 80 17894913975491594932
20642791 178 18189056563273707756
21033648 29 18195798575180486537
21421861 104 17971771109826108443
21859007 373 17678162816566871757
22122407 14 16845572010891787938
22149856 69 17987541290072632283
23558518 356 17462587304872193287
23559900 14 18340219509029673238
25147074 1 18190461747839510621
283562 15 17617680077559697333
3004659 81 12757442600626041962
3411729 13 18060133224632460728
5104073 3 18410568488137223034
7064713 232 18269541888558943000
9841814 1 17676496016535623524

> <PUBCHEM_SHAPE_MULTIPOLES>
546.49
12.19
3.87
1.99
2.83
0.97
0.35
-4.64
7.05
0.86
-0.55
-1.78
-1.02
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.924

> <PUBCHEM_SHAPE_VOLUME>
320.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$