3278
  -OEChem-04242409033D

 31 31  0     0  0  0  0  0  0999 V2000
    1.5998    2.3519    0.4371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    2.5083    0.3792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.0578   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.1053   -1.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -1.3465    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036    0.7284    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.1211   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.8494    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.2549   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -0.8591    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    1.0260   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.1993   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.0222   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.0986   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.1268   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.4504    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.2594    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.9355    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.3969    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -1.0673   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119   -1.6792    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.0976   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -1.9705   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    0.4052    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    1.2952    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.6522    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.6530    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.2318    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -1.8059   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.2197    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -1.0210    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3278

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.14
11 0.18
12 -0.15
13 0.08
14 0.18
15 -0.15
17 -0.3
18 0.34
19 0.66
2 -0.18
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.36
31 0.5
4 -0.57
5 -0.65
6 -0.57
7 0.09
8 -0.12
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 17 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 19 anion
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000CCE00000001

> <PUBCHEM_MMFF94_ENERGY>
53.2696

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18201434839097955483
11132069 177 17632295675037137079
11578080 2 17824792647801657388
11796584 16 17458623398346365203
12236239 1 18113902628938704590
12251169 10 18272929440185017310
12553582 1 18342738524533641679
12596602 18 18412544323010705875
12633257 1 18339933692431798179
12644460 14 18339082712875202656
12670543 26 10881670304431057123
12892183 10 18336818689811140866
13140716 1 18128249180489544103
13583140 156 18042103436801574357
14115302 16 17749113313668534990
14178342 30 17984711021322828760
14251764 18 18412267246887529737
14252887 29 18272937098576137622
14787075 74 18187921828908702930
15048467 5 16845286181582967162
15209294 21 16773795874872292131
15375462 189 18261103088906379626
15475509 35 17822003246287388595
16945 1 18201994421817739158
18785283 64 18266742574192362564
19784866 240 17313667040772541642
200 152 16588022390237802534
20028762 73 17987518285643181159
20510252 161 17917143897497719960
20602899 9 15502381110310634569
20645477 70 15502375604478668874
21033648 29 16916774129201542937
21267235 1 18411140208840727278
21637258 2 16805594897750965347
22182313 1 17844533197186324349
22713019 99 13334737924930345772
22854114 59 17489588944013172887
231179 274 12535629388201977650
23402539 116 18271798021688343759
23402655 69 8069757265135472451
23559900 14 17023189378369165636
23845131 108 16979014003448357425
25147074 1 17914324934198683581
26918003 58 18113899355931090043
2838139 119 13254792434406695082
33382 64 17022626368718758179
4072396 5 18341888537947954135
4340502 62 17603868961637097240
465052 167 18336274517349528399
474 4 15123498237809948962
4990 188 13840262572160877351
5104073 3 18127976304116475274
69474 34 18060413634014586409
7495541 125 18114186379725939909

> <PUBCHEM_SHAPE_MULTIPOLES>
371.27
10.87
1.93
1.26
5.11
1.35
-0.06
-2.86
-4.9
0.37
-0.27
-0.58
-0.41
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.48

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
