25237299
  -OEChem-05042413563D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.5355    2.9198    0.0436 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515    0.9674   -1.5689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.9953   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5112   -0.6042    0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -0.5691    0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.4647   -0.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.2748    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -0.6994    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939    0.6754    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -1.5408   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -1.3502    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.1516    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.2159    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    1.2089   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.0075   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670    0.3674   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    0.9334    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.8506   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.3409    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669   -0.7609   -1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005    0.4077   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -0.7008    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -2.2946    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    1.3269    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -2.6133   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6000   -1.6779   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -0.0599    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.7952    1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    0.2938    2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    1.2804    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772   -1.7624   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    2.2247    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9212   -1.5803   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    0.5276   -1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25237299

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.57
12 0.3
13 0.09
14 0.18
15 -0.15
16 0.18
17 0.06
18 -0.15
19 0.16
2 -0.18
20 -0.15
21 0.16
24 0.15
25 0.15
26 0.15
27 0.37
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.37
5 -0.51
6 -0.62
7 0.2
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
6 6 13 18 19 20 21 rings
6 8 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0181173300000004

> <PUBCHEM_MMFF94_ENERGY>
58.2786

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12324246065616578950
10378564 45 18341613690327216702
10591671 39 18260269676900018587
10670039 82 18335701598428976981
11089746 13 18187079581516485880
12166972 35 15913041049478785913
12403259 415 18131349743313685659
12555020 224 17132121255477232694
12596602 18 16008750195535190657
12616971 3 13183022951280608523
12670543 26 18201442454343736458
13631057 29 16010166491166038755
13668630 136 15339121251203590836
14251751 18 10375865277593371583
14251752 14 18413108342996558614
14251764 18 14273458093880012983
14347329 18 18336826403134964400
14528608 73 18410572898783447998
14573314 32 18342179972816544118
14848160 23 11167946835851709562
14931854 50 18341601574378111773
15183329 4 18341897364037110446
15188451 53 12607406559598715246
15348495 7 10737291263808505046
15575132 122 17749947761511315637
17349148 13 14548747222188206570
17780758 139 8718828687210774135
18222031 100 15410901751912106634
1979834 28 12901544607537106210
200 152 15410901759858781306
20281389 69 17312818273181807748
20645477 70 16917080983831185878
21033648 29 18342452685827882432
21403212 168 8862673434761242167
21623969 137 12540695925077306680
21637258 2 13254788049940871619
22061861 79 17275106128392978460
22122407 14 15936416619730918141
221357 26 17918272056225213553
22289505 5 18343306981394921104
22393880 68 18060129938597714699
23198884 109 18408325479825816223
23402539 116 15410906144893770699
23559900 14 17274815926058884834
26918003 58 8070037644231118418
2838139 119 18335136453841914049
3004659 81 14764627533966188144
312425 54 8358266950925372277
32948 21 18411705370401554370
351380 3 13326856634204102141
4098825 35 17131559319752946421
5104073 3 11458685215290559588
531348 171 18272371936514430287
5364581 5 11603406272770264191
559249 180 11887959848380034699
59682541 52 17846493690901063462

> <PUBCHEM_SHAPE_MULTIPOLES>
415.1
17.74
2.03
1.45
6.88
0.75
0.19
6.7
-9.28
-2.15
0.03
0.6
0.09
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.117

> <PUBCHEM_SHAPE_VOLUME>
238.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$