3086242
  -OEChem-05112413123D

 31 33  0     0  0  0  0  0  0999 V2000
   -2.7461   -0.6789   -2.4363 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739   -0.0203    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    0.9387   -0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    1.7550   -0.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -1.8091    0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -0.1474    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.3884    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -0.4756    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -1.5053    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    2.0515   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -0.9994    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.3229    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.9252   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -2.2785    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.1392   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    0.1224    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    0.4953   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5303    0.7568    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    0.9433    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -1.9265    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    3.0463   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -1.5044    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -1.7784   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    0.5033    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    0.3130   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    1.9457   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -3.3560    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.0129    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    0.6486   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    1.1065    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1790    1.4376    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3086242

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.04
11 0.42
12 -0.14
13 0.26
14 0.16
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.15
21 0.15
27 0.15
28 0.15
29 0.15
3 0.05
30 0.15
31 0.15
4 -0.57
5 -0.62
6 -0.15
7 0.23
8 0.39
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 3 4 10 cation
5 3 4 6 7 10 rings
6 12 15 16 17 18 19 rings
6 5 6 7 8 9 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
002F17A200000001

> <PUBCHEM_MMFF94_ENERGY>
45.3659

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.412

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17846778529386020312
11370993 144 17968944080936945353
11471102 20 18409166597815668634
11796584 16 15482401880585428852
12107183 9 17693664710356611963
12236239 1 17989486311901381391
12403259 415 17385721348685656655
13675066 3 17603592923935989619
14386348 63 17385725772823412903
14848178 96 18198057182644079464
15081414 286 18335147479466308684
15342168 16 18261681470972538997
1601671 61 18187087286788262636
16752209 62 16701722947980719647
17818456 19 16769867165128344099
17870717 6 14836406943473676509
1813 80 17841157645414388918
18186145 218 18335141990054823578
19433438 15 17988920055234598903
20511986 3 17988065725798899585
20612939 158 18410857629450844598
20645477 56 17676486163932958567
20645477 70 18336262349475174158
21033648 29 17604133887704279957
21065201 7 15647054811627768371
21486144 27 18114181938882931407
21709351 56 18336828705500613726
23402539 116 17989207079430583076
23402655 69 18273214209686422118
23557571 272 16298667175052300271
23559900 14 18410012109473247330
300161 21 17989483017682557952
34797466 226 15410889716659577264
3545911 37 18335707160664235355
4072396 5 18335126597772613418
474 4 18409449219179343344
4921388 177 15913050966980037951
5104073 3 18333732437527867651
542803 24 17989489610721029971
602551 16 15647348466888825969
633830 44 18341900748539898940
8272917 22 18341335491820105606
9971528 1 18129940075308219794

> <PUBCHEM_SHAPE_MULTIPOLES>
372.07
11.79
1.8
1.32
1.32
0.22
-0.56
-4.33
-0.04
-2.2
0.06
2.18
0.17
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
806.786

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$