3016080
  -OEChem-10101916283D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.2331    3.3104   -0.0555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    3.3120   -0.0655 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1968    0.0517    1.5144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    0.0467    1.5230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    0.8417   -1.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    0.8446   -1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.3310    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -3.0311   -0.5995 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0364   -3.0331   -0.5988 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7254   -2.3096    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7142   -2.3138    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -2.1147    0.0065 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6384   -2.1175    0.0089 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3059    0.6684   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.6655   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -0.8063    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -0.8077    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -0.6004   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -0.5997   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    1.7314   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.7316   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081    0.2567    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.2541    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.5256    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    1.5237    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.6385   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -1.4060   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688   -1.3995   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    2.3554    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    2.3527    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  CHG  4   8  -1   9  -1  12   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
3016080

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.52
11 -0.52
12 0.91
13 0.91
14 0.08
15 0.08
16 0.13
17 0.13
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.18
22 0.18
23 0.18
24 -0.15
25 -0.15
26 0.87
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
4 -0.18
5 -0.23
6 -0.23
7 -0.57
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 8 acceptor
1 8 anion
1 9 acceptor
1 9 anion
6 14 16 18 20 22 24 rings
6 15 17 19 21 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
002E059000000001

> <PUBCHEM_MMFF94_ENERGY>
101.3329

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18271813367195139453
10670039 82 9943535110628803747
11405975 8 18342742901184605977
12107183 9 18196662800078391905
12403259 226 18408600357601437252
12596602 18 17489586788082197394
12633257 1 18130521772793712689
12892183 10 18271800216527765348
12925494 130 17980763740725796313
13167823 11 18409729560237247403
13533116 47 18335144236454406321
13583140 156 17917132962279083420
13668630 136 15068342315128904977
14211702 104 18041568056486520979
14251751 18 18410854352211462874
14341114 176 18342461408980572824
14420673 8 18123757456642374270
14849402 71 18267862981780799184
14950920 106 18059860562554387961
15188451 53 18260540160733347085
15250474 111 18199180870447397559
15348495 7 18272929431647869584
15475509 84 17487895610787808320
15799311 1 18263945335317748926
17349148 13 16950566579530522385
17492 89 18410855468908013566
17780758 139 18411133606779680561
17844677 252 18412268302679617536
17857418 61 18408881858431821439
17959699 21 9727635007482773206
1813 80 17385448712793859236
19377110 9 18057879332563372244
20028762 73 18409164454284967066
21065198 57 18411981330065718261
21065199 12 18342452625920158652
21792934 111 18411421683955147089
21859007 373 17971752165047490061
23522609 53 17970376770400842868
23559900 14 18410282619229639309
312425 54 18341337725445530635
3633792 109 18266448825301277157
5104073 3 18273496758151983544
56633871 153 18411143519928300545
5924683 9 18272085041763420951
636775 8 18122346780206103382
7970288 3 18049443935934208027
8863177 126 18410577241364902846
9709674 26 18334298707522597970

> <PUBCHEM_SHAPE_MULTIPOLES>
491.5
15.47
3.35
1.13
0.15
0.2
0.14
8.46
6.65
0
-0.28
-0.01
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1031.666

> <PUBCHEM_SHAPE_VOLUME>
279.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$