1537095
  -OEChem-07212422513D

 34 35  0     0  0  0  0  0  0999 V2000
   -3.9927   -2.3709    0.8554 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195    0.7494    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459    1.0251    0.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    0.3412   -0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -0.3839    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    1.8587    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950   -0.5505   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    1.7382   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.1692    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.3769    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227   -0.0203   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660   -1.4501   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.9356    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    0.9700   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -1.6695    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    0.2360   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420   -1.0838   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.7780    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -1.0149   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    2.9110    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    1.5657    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -0.2948   -1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.6009   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    2.3237    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    2.1422   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.8694    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    2.2263    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -1.8779   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -1.4961   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -1.4011    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    1.9964   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -2.6960    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2385    0.6918   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -1.6552   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1537095

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.29
10 -0.14
11 0.57
12 0.35
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.66
5 0.27
6 0.27
7 0.3
8 0.3
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 10 13 14 15 16 17 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0017744700000002

> <PUBCHEM_MMFF94_ENERGY>
40.9822

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12179851576202573174
10616163 171 18410855443059686031
11045515 52 17894631439589696157
11128504 68 17313108565942577094
11543360 7 17385722521227260300
12032990 46 18342737455229157249
12251169 10 10015860977536135168
12596602 18 14764338371135719999
12616999 72 18187365450308082638
12670546 177 17749108906805171262
12969540 114 14273457002261961771
13103583 49 17915765226223796563
13167823 11 18408603660362189854
13675066 3 13254802351559644077
13760787 19 18114178610261872785
14004511 7 13398633861461755799
14252887 29 17132114637359396770
14576447 43 18335702720195708198
14897335 6 10809344429740685120
15188451 53 15482090778971750639
15196674 1 18413386553117414871
15239191 94 18201994447561240182
16752209 62 18129085745629452801
17804303 29 18202280316606129033
17834072 33 18187087260712211396
17834074 16 18335982059888227883
18186145 218 17894903031750887460
18915474 69 18333732433375044926
193927 3 18201729431316108182
19422 9 18337108973623344312
200 152 18334577940700258536
20261772 1 17774999128352727487
20281475 54 18410852166125798121
20645477 70 18060133271486853996
20871999 31 18186521016123247876
21713013 43 18113612387211244718
221490 88 18337674221136362312
2215653 11 18340758308956624975
22646028 28 18341891862083647586
22950370 63 18411143558297903331
235170 7 16733251417815846639
23559900 14 18410567409815412736
23590187 173 11963380847817533478
238078 22 18334862748687629003
2871803 45 18334571352162618474
3004659 81 18334573512921499998
312423 11 18271539649325244544
328317 168 14056720170915146262
4259306 186 18339915000343644991
465052 167 18130792312462142631
4921388 177 16733274529350994579
5104073 3 18343862220974458320
58051976 100 18410011000886128284
633830 44 15792014402905763772
77779 3 18408322185443358500

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
10.63
2.06
0.97
0.13
0.37
0.04
4.51
-1.63
1.21
0.43
-0.21
0.09
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
683.792

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
