333015
  -OEChem-05211306223D

 43 46  0     0  0  0  0  0  0999 V2000
    1.5175   -5.0790    0.5804 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6257    0.3500   -2.1293 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5129    1.4562    0.9377 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -1.0973   -2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    1.1031   -3.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.3311   -0.2668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -0.5405    0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    0.8180   -2.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.2400   -1.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    0.5981   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.5518    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    0.6085    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.6455    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    2.5496   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.9895   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.9356   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    2.7805   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -1.6538    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4801   -2.6991   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.0992    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    2.2183   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.8506    2.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    0.5605    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    2.6796    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.7154    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -3.7608   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -3.7690    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5371    2.3440    3.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    3.2025   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    1.9702   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568    3.6687   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.8411    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -2.7073   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.9122    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891    2.8800   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    1.7366   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -0.0976    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9656    3.6868    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -2.7101    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551   -4.5748   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    3.4265    3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    1.8788    4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589    2.1150    3.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 19 26  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
333015

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
48
20
21
50
14
43
10
13
9
46
3
56
41
24
37
11
42
39
44
4
47
5
6
57
16
51
8
45
2
12
27
17
31
28
33
49
15
22
7
58
54
23
55
30
52
26
40
18
19
38
25
36
35
34
32
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 -0.24
11 0.17
12 0.24
13 0.05
14 -0.18
15 0.47
16 -0.01
17 -0.05
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
28 0.14
29 0.15
3 -0.16
30 0.06
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.42
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
5 -0.65
6 0.33
7 -0.57
8 -0.58
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 acceptor
3 6 7 12 cation
5 3 6 12 14 17 rings
5 6 7 10 11 12 rings
6 13 18 19 25 26 27 rings
6 16 20 21 22 23 24 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000514D700000001

> <PUBCHEM_MMFF94_ENERGY>
56.5699

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.943

> <PUBCHEM_SHAPE_FINGERPRINT>
11070050 100 18268172906229494929
11552529 35 17687159295524329240
11578080 2 17341285866265082872
11582403 64 17272251839188736720
12160290 23 17825951695780533399
12173636 292 18268131227502889619
12422481 6 17678156236043399401
12633257 1 18117537721401659560
12788726 201 17539144143509615063
13965767 371 18115005434252677584
14081887 123 17834945743908113456
14468879 13 17345465079834477440
14955137 171 17907575831143565387
150020 26 18116991092144089074
17980427 26 18199170833060815020
20554085 129 18410576154558906885
21033648 29 18341900713927595913
23559900 14 17900821549010477001
376196 1 17559372829641095824
495365 180 18267860593261036909
5265222 85 18117866437240137158
57124632 79 18336826385954587909
6287921 2 18189333481384887307
7064713 232 18188478164011478497
7808743 9 18192999442083292380

> <PUBCHEM_SHAPE_MULTIPOLES>
554.13
8.82
5.12
2.54
8.24
7.12
-0.25
-10.39
2.24
-1.66
1.66
-3.91
-1.59
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1182.383

> <PUBCHEM_SHAPE_VOLUME>
311.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$