2741882
  -OEChem-09192607493D

 36 37  0     0  0  0  0  0  0999 V2000
    6.9953    2.6165   -0.2844 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    3.4889   -0.2227 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   -1.3349   -0.5808 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -2.3823    1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -1.7311   -0.7870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -2.9066   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -2.7162    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -1.5095    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.4762    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398   -0.3157    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.5424    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    0.7393    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452   -0.7500   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482   -0.2789    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.8239   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131    1.6982    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377    0.2088   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    1.4329   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919    0.8977    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188    2.0004   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272    2.0373   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -3.7686   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -3.0908   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573   -2.5236    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -3.6340   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -2.5128    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3370   -1.4288    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -1.0492   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    0.9573    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -1.6996   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3081   -1.1570    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.8491   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    2.6479    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564   -0.0116   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6107    0.9117    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    2.8831   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2741882

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
38
57
31
17
2
32
10
58
36
29
21
34
4
20
14
37
54
41
13
3
15
8
25
33
35
39
42
50
16
40
12
51
52
49
59
23
28
5
18
26
44
53
45
46
43
19
30
6
56
24
11
47
27
7
55
22
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.09
11 0.54
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.18
20 -0.15
21 0.18
28 0.37
29 0.15
3 -0.46
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.73
6 0.3
7 0.23
8 0.37
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 donor
6 10 14 15 19 20 21 rings
6 9 12 13 16 17 18 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0029D67A00000001

> <PUBCHEM_MMFF94_ENERGY>
46.418

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11014199 57 17689433110834666222
12107183 9 18264194826079818778
12166972 35 11959721690036407400
12596602 18 17167859772741070635
12633257 1 15791738533009203890
12788726 201 17702663224871456745
13402501 40 18341892974280126473
13944108 23 17839181805438290993
14251764 75 18268998600628147473
14257110 125 18411416198384727615
14341114 328 17167866369774186298
14347329 18 18342452638730915816
14848178 5 8935000369369941730
15183329 4 17560533854349530230
15198563 99 17912915373663067751
15519825 34 16516268330772404729
16110190 28 18114186362362150037
17834072 32 18413103952859474054
20843269 155 9727641587884717916
21033648 29 18271799164117853224
21302155 148 18335426784925216332
21307412 95 9943525168749639681
21315763 87 12107801717205677092
21388113 180 18342740676206683759
23559900 14 17907578022188958911
270888 7 18410854343447298837
2748736 6 18339069419750974333
2838139 119 18341605988860336247
44249763 50 17773864484567261314
5104073 3 17967526883468981210
57724786 102 18265327318080620942
59682541 35 18261125071677512459
59682541 52 15984822567287325604
6327066 14 18411413986766493549
636775 72 18051971717714529800
7288768 16 17967531293778142266
7808743 9 18411414046553507802
7970288 3 8934707894987494669

> <PUBCHEM_SHAPE_MULTIPOLES>
428.91
18.63
3.77
0.94
9.61
0.44
0.05
18.6
0.05
-2.53
-0.4
0.23
-0.11
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.955

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$