70467587
  -OEChem-05042419163D

 30 30  0     1  0  0  0  0  0999 V2000
    1.7653    1.5525   -2.0305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    2.5157    0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    1.7127    1.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -0.6694    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    0.3782   -0.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8417   -0.2996   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.1869   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110   -1.3611   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    1.5838    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.2909   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.2074    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618   -1.0353   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3341   -0.2517   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -1.7501    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.2722    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    0.7122   -1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -0.7993    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -1.6434   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.6510    0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -0.1497   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -1.4816    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -2.3278   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -1.5923    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -0.9487   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849   -1.8246   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -0.0909   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.1098   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -2.5410    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -1.6939    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540    3.2817    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70467587

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.65
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
5 0.2
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
4 4 5 6 8 hydrophobe
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0433400300000001

> <PUBCHEM_MMFF94_ENERGY>
28.2165

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18264465356904923780
11806522 49 18335137588135221314
13538477 17 18196658393141103176
13583140 156 16627116527455982018
14115302 16 18334296512984350199
14252887 29 17346604096576853039
15375462 189 18410866468593760427
15477762 27 18040151812289473822
15501101 241 14836412427613936110
15848700 24 17917987291698841959
16752209 62 18341333288707396567
16945 1 18115324348680768874
17844478 74 15913046465585299314
18186145 218 15213021557265203821
18222031 100 17489584589101016327
19010151 120 17822286834804687362
200 152 18333732403141767502
20361792 2 18131343142170490903
20369508 70 18200584917168665079
20645477 70 18113900481086492839
20671657 53 17967811604960756878
20711985 327 17561364010918101051
20820808 20 17897450720483437277
21296965 67 18272646848838485073
22112679 90 18198930057125947305
228727 97 18267606717554266092
23402539 116 18341328907555937718
23402655 69 17749105591196186815
23419403 2 18049120537232542916
23557571 272 17632305540508456816
23598291 2 18116445747198089454
31174 14 16343695522105308322
4990 188 15864066581380276139
6992083 37 17830747456378843072
7164475 11 18337110042827484653
77492 1 18263094227386608944
81228 2 17844548633573020985

> <PUBCHEM_SHAPE_MULTIPOLES>
298.82
7.22
2.11
1.38
8.82
0.77
-0.09
-4.3
2.64
-0.45
-0.37
-0.44
0.78
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.754

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$