11573931
  -OEChem-10101914543D

 35 36  0     0  0  0  0  0  0999 V2000
   -6.1597   -1.3546    1.4247 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    2.4484   -0.4461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806    3.6025    0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    2.6267   -1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.8871   -1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    0.4011   -1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343   -2.7936   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    1.6503    0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349    1.2443   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    0.1413    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.3083   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536    1.2185    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.7183   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -1.1299   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -0.6792    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -0.6534   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    0.2567    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    0.9109    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -1.6537    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    0.3869    1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -0.8953    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -1.6819    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -3.1855   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    1.8491    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.3061   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.9322    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -1.3712   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    0.2529    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    1.9254    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8002   -2.6401    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    0.9802    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -1.3015    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -3.6449   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529   -3.1339   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -3.8285   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 13  2  0  0  0  0
  7 22  2  0  0  0  0
  8 13  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 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  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 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11573931

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
71
103
115
53
78
56
31
83
62
5
76
61
54
114
64
45
108
100
55
51
75
7
63
70
106
95
60
39
112
118
99
65
91
26
90
109
68
97
101
24
40
28
111
18
98
30
105
36
50
110
48
16
92
104
96
38
89
72
84
47
117
116
87
67
93
81
79
94
15
82
41
88
27
35
77
69
11
10
34
58
86
42
66
33
20
29
25
74
2
32
12
73
1
21
49
113
80
107
37
46
52
59
22
3
23
44
102
13
14
9
8
43
57
19
6
17
85
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.21
10 0.09
11 -0.15
12 -0.15
13 0.72
14 0.08
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.45
20 -0.15
21 -0.15
22 0.69
23 0.28
24 0.42
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
4 -0.65
5 -0.36
6 -0.57
7 -0.57
8 -0.79
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
6 10 14 18 19 20 21 rings
6 9 11 12 15 16 17 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>
2

> <PUBCHEM_CONFORMER_ID>
00B09AAB00000047

> <PUBCHEM_MMFF94_ENERGY>
61.0462

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 144 17630326329257676376
11552529 35 17346300609961114542
12166972 35 16732982033293237370
12363563 72 17894349977449816280
12422481 6 18128559097609847977
12553582 1 18342177807831365005
12596602 18 16415481605411901307
12633257 1 16415474995419640371
12892183 10 17775288252808298513
13083527 12 18113892801901200156
13544653 18 18410845573140275108
13583140 156 17274526655553079504
13828863 39 16199292365046308048
14178342 30 18270690761844821313
1420 369 18334294279479829275
14251751 18 17749101214745655623
14341114 328 16702016530095398450
14429115 67 18408045121487673241
14848178 5 18041273348446162395
14848178 96 10087643693066070411
14950920 106 17346035571882670826
15342168 16 11455901247691408273
15422964 175 18411982459683944997
16126227 98 17769358755175105568
17349148 13 16878225251864142506
1813 80 18041289815498422853
193927 3 18040438793234526651
1979834 28 18059590104332750279
20403669 9 18260550039063663403
20567600 234 15339125658778935707
20567600 9 8645954155817383967
21065199 12 18059573538384673090
21315764 119 15502916568547665363
21756936 100 14188993640719974912
21864079 5 13325698861777570274
221357 26 11674884385535911375
23557571 272 18335978675385128209
23559900 14 18196089941951715348
3004659 81 18040442104591073415
312425 83 12324254874837285050
316301 35 18194119617147058130
463206 1 17968374658262711571
474 4 10663836152174701373
5104073 3 18200302226752945450
56633871 153 18343025497538677823
57724786 102 12823305606345983874
6371380 46 17191792580582357072
7808743 9 11959434735008519970
7970288 3 18186518804279193787
9709674 26 18054778499630824484

> <PUBCHEM_SHAPE_MULTIPOLES>
444.72
11.91
3.24
1.64
4.73
0.41
0.06
-9.87
-6.2
0.44
0.96
-0.66
-0.02
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.661

> <PUBCHEM_SHAPE_VOLUME>
253.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$