2235477
  -OEChem-04242403503D

 39 40  0     0  0  0  0  0  0999 V2000
   -1.7451    0.8555    2.4620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    0.7240   -1.7071 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    2.6292    0.1030 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.3985   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    3.1436   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    0.2511    0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    2.2419    0.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6510    1.4809    0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -2.1494   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6795   -2.3670   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -2.4932    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -3.0900   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -0.6843   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142   -0.1902    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -0.2175   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    1.1398   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.6147    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    1.6545    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -0.9183    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -0.9450   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    2.0125   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -1.6412    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477   -1.6530   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7386   -1.8117   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -3.4255   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -2.0393   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -2.2784    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.9164    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -3.5543    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -2.8820   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -2.9725    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -4.1402   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977   -0.1476    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -0.9248    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426   -0.9599   -2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    3.2481    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -2.1961    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -2.2179   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577    0.6208    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  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 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2235477

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
9
18
54
35
7
30
58
50
51
5
15
55
45
28
63
64
21
34
40
47
27
41
11
52
59
23
57
38
4
43
44
16
25
42
32
3
39
53
56
26
60
61
37
49
46
22
20
33
62
48
29
31
24
10
6
8
14
19
12
13
2
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.12
13 0.57
15 0.04
16 -0.05
17 0.12
18 0.5
19 -0.15
2 -0.08
20 -0.15
21 0.71
22 -0.15
23 -0.15
3 -0.38
33 0.37
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.37
4 -0.57
5 -0.57
6 -0.49
7 -0.43
8 -0.43
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
4 9 10 11 12 hydrophobe
5 2 14 15 16 17 rings
6 14 15 19 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00221C5500000001

> <PUBCHEM_MMFF94_ENERGY>
59.9928

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.305

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 16457965269840904283
10928967 22 18198636431961511422
114674 6 18261672662073664938
11595378 159 16487263153210884987
12107183 9 18055929692658459809
12363563 72 18260835860362277740
12596599 1 17915192212544626794
12596602 18 17203051888566350904
13150687 139 17898873481185421356
13402501 40 18187929542158523506
13533116 47 18272088348587272625
13911987 19 17900839441570952508
14251757 17 17967523571763904051
14429115 67 18413675707717171021
14429380 30 18264488391315529706
14681488 357 17987817223529103798
14840074 17 18130509733652041103
14848160 33 18410286982815802222
14863182 85 18263085582008365292
15352361 1 18409448055317240902
15475509 35 17699285783650981715
15475509 8 17676480619868853397
15537594 2 18129943510801879252
15635459 17 18259988184394993720
15848702 151 18335139843156562737
20567600 247 18126559253341802615
20645477 70 18334572469128493512
21033650 10 16443621286099881821
21197605 99 18122629615547548250
21285901 2 17822561806763452285
21623969 137 18336262457001863192
221490 88 18337670803001784060
22224240 67 18055909038540749024
23559900 14 17967248702162188076
314194 84 18269273628753295485
33382 64 18268431403231346211
345986 75 17704075101054581977
44062 13 18192711133454333229
46194498 28 17386567015225289077
463206 1 18265331892410630247
5309563 4 18410292514501473452
6287921 2 17202780180446005279
9709674 26 18261393317321806176

> <PUBCHEM_SHAPE_MULTIPOLES>
456.22
12.93
3.51
1.54
1.03
0.12
0.41
8.2
-0.53
-4.93
-0.29
1.71
0.06
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.268

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$