71341869
  -OEChem-04252404423D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.3863    3.0694   -0.2583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.9635    0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    2.7400   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -0.2653   -0.5440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542    0.2523   -0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.4645    0.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2388   -0.8048    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351    0.8015    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.3962   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    0.0001   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -1.4343   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.8188    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.8809    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    0.4057   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    1.5626   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.6623   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -2.0057    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.4468   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -1.9617    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.7374    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009   -1.3031    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117   -0.9274    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -1.7745    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    1.7179    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    0.8830    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.7822    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    1.0940   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2187    0.0501   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2741   -0.7755    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    0.9760    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -2.3744   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -1.3642   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.4935   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969   -2.9737    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    1.3893   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -2.8832    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9275   -0.7045    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71341869

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.14
10 0.27
11 0.27
12 0.09
13 0.47
14 0.09
15 0.15
16 0.47
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
27 0.4
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.81
5 -0.87
6 0.27
7 0.37
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
6 12 14 17 18 19 20 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0440972D0000000C

> <PUBCHEM_MMFF94_ENERGY>
62.8196

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131354124544414843
10411042 1 18193275196516836746
10688039 33 17968098581679972925
10967382 1 18337393850535939180
11471102 20 18408323306714652766
11578080 2 17773568603885924249
12011746 2 18408610253643378438
12107183 9 17553214203047252091
12236239 1 17989205958496690943
12553582 1 18336555932075208794
12670546 56 17917992780345449009
13134695 92 18409165541037754581
13140716 1 18193273220847224496
13167823 11 18201437012768138503
13533116 47 18270963556998257185
13544653 18 18261116240048390468
13862211 1 18409445852447657826
14790565 3 17686631546912999556
15042514 8 17831860153867610226
15196674 1 18337673014298096112
15788980 27 18259704501815882391
15848700 24 18409726261992475484
15848702 151 18130512937566125527
16945 1 18409726283936803844
17349148 13 18131071554177087219
17357779 13 18114452397078572429
18186145 218 17458060486825752419
18222031 100 18342737390905082438
200 152 18272928324137007487
20028762 73 18201712946847336206
20612939 158 18335986449239127621
20645477 70 18260544571290272203
21029758 11 18409446972895642657
21033648 29 17458333161577991157
21267235 1 18411145718408282603
21279426 13 18044932377050910631
21478907 32 18192710034280276402
21641784 216 17896057468017057988
221357 26 18261943090758591109
221490 88 18191028004691324851
22182313 1 18188470437761257284
23184049 59 18411425020052238322
2334 1 17832990821209048868
23402539 116 18342171142021087087
23559900 14 18337105764992533144
2748010 2 18194395590280419588
2871803 45 18187646860654666050
34797466 226 16128658586683694665
34934 24 18337949108145002050
439807 62 18056465387604340063
5104073 3 18339646745339478027
5283173 99 17969773082455414757
602551 16 15410602744230190639
633830 44 17531240708042256101
67856867 119 18130781325972605617
7471813 234 17989196075677151393
9709674 26 18116436045231399899
9971528 1 18412258445787435648
9981440 41 17333074833920708025

> <PUBCHEM_SHAPE_MULTIPOLES>
391.76
10.39
2.58
0.92
7.18
1.6
-0.09
-3.65
0.31
-1.68
0.29
1.2
-0.07
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.235

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$