23728
  -OEChem-10091915073D

 36 37  0     0  0  0  0  0  0999 V2000
    5.7092    1.2702    0.5947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -1.4719   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    0.6978   -0.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    0.4563   -0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801   -0.0491    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    2.0367   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.8889   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    0.4159   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -0.2627   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    0.2047    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.0874   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    0.7578    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -1.4710   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -0.2157    1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2654   -1.2341   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.2245    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -2.0043    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.1566    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    2.3936    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    2.7044   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    2.3147   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.3738    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    1.2381   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -0.4872   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -0.6166    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    1.1071    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    1.8373    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003   -2.1847   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586   -0.3470    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720    0.6799    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139   -1.0779    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076   -2.1023   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -1.0432   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3257   -1.5130   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -3.0796    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -1.5864    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23728

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
54
49
51
31
42
46
55
45
52
11
48
26
15
53
30
24
47
8
34
29
44
9
25
23
5
40
28
19
43
6
41
14
39
27
17
20
36
37
18
21
13
16
7
33
12
35
22
32
38
4
2
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 0.12
12 -0.15
13 -0.15
14 0.27
15 0.27
16 0.18
17 -0.15
18 -0.15
2 -0.57
27 0.15
28 0.15
3 -0.66
35 0.15
36 0.15
4 -0.48
5 -0.81
6 0.3
7 0.3
8 0.3
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 5 cation
5 3 4 6 7 9 rings
6 11 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00005CB000000001

> <PUBCHEM_MMFF94_ENERGY>
49.848

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18272089456673030371
11796584 16 16950280715745978203
12032990 46 18335420119135693421
12107183 9 17481156604550787619
12236239 1 17704074001294767331
12596602 18 17561366201156490459
13140716 1 18123184864618956144
13544653 18 18260832587945403437
13685833 64 18040442109724745883
13862211 1 18408317787555427703
13955234 65 18272080575319394514
1420 363 18113059328588546410
14251764 18 18201722877644199395
14252887 29 18341056228756625630
14341114 176 18342463620862174809
14341114 328 17346324778079588931
146900 427 18201997759471772632
14787075 74 18260829336259456448
15048467 5 17418094334082663640
15196674 1 18338513041244929684
17492 89 18192706740188612218
1813 80 17603310336241041909
18186145 218 10807929336637078177
18785283 64 17970072355491964628
200 152 18113337492414477601
20028762 73 18271527615244314447
20261772 1 18272084998133343903
21267235 1 18339083692771135846
21637258 2 15936408991974144099
23402539 116 18411413999835894621
23557571 272 17023175011735449908
23559900 14 17978216172347445166
314194 84 18408887356216787595
33824 294 18334573517269455386
3545911 37 18409727370668972844
465052 167 18334867125307107491
5104073 3 18266451015175403264
5374978 207 18408599249989666784
542803 24 16988562407109478643
59682541 35 18335416937256231920

> <PUBCHEM_SHAPE_MULTIPOLES>
351.49
13.04
1.86
0.91
7.26
0.03
-0.22
-2.03
-4.41
-1.27
0.18
1.01
0
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.585

> <PUBCHEM_SHAPE_VOLUME>
207.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$