2160985
  -OEChem-05032423113D

 29 30  0     0  0  0  0  0  0999 V2000
    1.2181   -1.4195    1.9341 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    0.8423   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -2.7946   -0.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566   -1.7558   -1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    1.3380    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    0.7435    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.7540   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.4721   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -0.4545    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147    1.4293   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.9111    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -0.5411    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.9712    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    0.9124   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    1.8422    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    0.6162    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720   -0.2877   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -1.6923   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865    1.1560    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    2.4299    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    2.3639   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    2.8751    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -1.4790    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911   -1.9051    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    1.4440   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    2.7435    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965    0.5634    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657   -0.6901   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -3.6113   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2160985

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
110
77
106
96
16
104
80
63
109
66
84
46
83
54
119
41
105
13
31
71
36
112
34
49
56
55
94
27
92
14
51
89
45
74
85
95
19
23
91
79
62
44
59
103
101
81
64
98
38
15
43
86
73
29
26
72
48
87
75
67
20
107
111
78
11
100
61
52
58
118
57
22
4
30
65
21
116
108
35
99
47
102
18
37
10
82
6
114
5
68
70
25
3
2
12
40
7
69
93
113
117
88
42
32
60
53
8
97
50
9
17
76
39
28
115
90
24
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
2 -0.36
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
4 -0.57
5 0.42
6 -0.14
7 0.08
8 0.09
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 18 anion
6 6 9 10 13 14 17 rings
6 7 8 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0020F95900000001

> <PUBCHEM_MMFF94_ENERGY>
59.7387

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.584

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339645637011386398
11578080 2 17273128231365131530
12236239 1 18333734606544412372
12346177 29 17346023554653301789
12553582 1 18409438202572638528
12592029 89 18340778030940312275
128620 24 14418136209922763760
13221675 6 18335696139577856082
13538477 17 18336820978559074764
13583140 156 17530966861196819845
14251751 93 18408884001430377078
15279307 12 18334010579662514986
15342168 16 16806184283502394156
15375358 24 17131827664629491876
15375462 189 18187639163856903216
15775835 57 18335141981443575616
16752209 62 18270662213328826717
17804303 29 18272653475936372313
18186145 218 17894345588541612580
19422 9 18334575745913960904
20645476 183 18334855000540220595
20681677 155 18413672405061595080
21618674 57 16630249112664270602
21634736 98 18263644133740818596
23175994 123 16272217391985341168
23402539 116 18202558489227866597
23402655 69 18334299777613006876
23559900 14 18059856160882841520
23598291 2 18188204308570299828
2637199 183 18334301937681038882
465052 167 18336557118024194387
469060 322 14129907049168040179
474 4 17605000402073500828
5104073 3 18410855477535171048
58051976 100 18409452509208954572
74978 22 18271237317607497296
7832392 63 18411415137754535384
90525 40 18412823564551492511
9709674 26 18273219707155176446

> <PUBCHEM_SHAPE_MULTIPOLES>
358.77
8.28
2.26
1.17
2.24
0.72
-0.24
-1.68
0.14
-1.07
0.05
0.38
0.52
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.766

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$