69652734
  -OEChem-04182423463D

 38 40  0     1  0  0  0  0  0999 V2000
    4.3357    2.5375    0.0687 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -1.4672    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045   -2.0340   -1.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    1.1045   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -0.4094    0.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4801   -0.9529   -1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    0.7213    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -2.5511    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -3.0833   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    0.4020    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    2.0544    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.4157    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    3.0682   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    2.7487   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -0.2784    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -0.4173    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.3980    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -0.5654   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168   -0.5267    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.6939   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -0.6747   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -0.0919    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -1.3179   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -0.1835   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -3.3327    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -2.1974    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531   -3.4773   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5665   -3.8863   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -0.6462    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    4.1126   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    3.5425   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.7142    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.8380   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -0.2809    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -0.5794   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.5111    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868   -0.8084   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296   -0.7746   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69652734

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.15
11 0.11
12 0.08
13 -0.15
14 -0.15
15 0.42
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.15
21 -0.15
29 0.15
3 -0.56
30 0.15
31 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.36
5 0.42
6 0.28
7 -0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 16 17 18 19 20 21 rings
6 2 3 5 6 8 9 rings
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0426D0FE00000001

> <PUBCHEM_MMFF94_ENERGY>
67.6775

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17773290518092136639
10912923 1 17704077334912010659
114674 6 18333448763875969738
12107183 9 18055647122697034769
12236239 1 17775010145545097961
12363563 72 18337956679687054726
12403259 327 15267048251266106646
12553582 1 18410854313520145478
13073987 5 18341055198760981953
13140716 1 17907573980144432456
13533116 47 18271525386017935819
13911852 28 18196653999416426823
13955234 65 18269835474710451992
14767858 380 18262539030556175878
14863182 85 18336829801197718284
14866123 147 17834113044386730537
15081414 286 18335706091102055053
15142526 21 16911136099715464280
15250474 111 17986378104806120167
15324115 91 16008743581037349434
17349148 13 17704074006228155295
17818456 19 17773890709558982673
17844677 252 18408324380794288389
1813 80 18271814471033259695
18222031 100 18271803493165617543
18681886 176 16056043604680963344
20369508 70 18335416863772171898
20388580 30 18411420592188830508
20511986 3 17774429603268566641
20645477 70 18409162242497180503
20832881 197 18261391096992246683
21033650 10 15647610034771630549
21279426 13 18188481381822970805
21285901 2 17821999930435732549
21478907 32 18339079268285128761
22033318 11 17911556192955403985
221357 26 18260824878700529773
2215653 11 18186515502245407879
22182313 1 18115007671888889237
22224240 67 18127964412080474536
2303208 19 17676494969259552499
23559900 14 18187928438262250937
23596394 208 18040429992899278061
239999 70 17967530220362878296
25222932 49 17912363431467745359
3004659 81 17895475821849475954
312423 11 18340216223595956049
314173 41 18408609162284043022
314194 84 18341614840877376539
33824 294 18337106869216073816
3421961 26 18411419505598976120
345986 75 18059857229585854921
34797466 226 16515694381196682551
351380 3 18343023259396213663
4073 2 18189902105216713315
42630746 31 18410854408367842952
46194498 28 17385730248147824021
465052 167 18342745104434543207
5104073 3 18343025476079205105
5281201 14 18040711489762652565
573450 72 17203332230457581011
59755656 215 18335702780198994252
6025842 7 18337389460720809692
7064713 232 16630524016726426471
7970288 3 18339922589224673214
8863177 126 18041856120180421171
960060 61 18187088355654753823
9841814 1 18334285466444172024

> <PUBCHEM_SHAPE_MULTIPOLES>
420.5
12.94
3.36
1.1
17.98
0.1
0.04
-5.63
0.74
-6.93
-0.11
0.64
-0.5
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.166

> <PUBCHEM_SHAPE_VOLUME>
242

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$