743900
  -OEChem-04252413313D

 30 32  0     0  0  0  0  0  0999 V2000
    5.2292   -1.1580    1.2943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.8085   -0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920    1.6447    0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047    3.0357    0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    0.7289   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.2049   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    0.3418    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    1.8916    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.2558   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -1.5129   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -0.4490    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.1034   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    1.1848   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -2.2857   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -1.7653    0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -1.5419   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.7463    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -0.6170    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    1.6998   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.0466   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475   -1.9217   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -0.0537    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -1.8368   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    2.2504   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -3.3098   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -2.3901    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    3.8470    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    3.1776   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -2.6071   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    1.4785    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
743900

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
8
7
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
2 0.05
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.15
4 -0.88
5 0.4
6 -0.15
7 0.23
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 donor
4 2 3 4 8 cation
5 2 3 6 7 8 rings
6 6 7 10 11 14 15 rings
6 9 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>
2

> <PUBCHEM_CONFORMER_ID>
000B59DC00000002

> <PUBCHEM_MMFF94_ENERGY>
40.2978

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.479

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917703626109572586
10618630 7 18333735740336468919
1100329 8 17331679558044357860
11046707 91 18113896044379507502
11132069 177 17989209247914249063
11221954 11 13179972781613869435
11370993 144 17417256407760076466
11578080 2 17969208087981834709
11640471 11 12175618434691637238
12251169 10 18343303652109185254
12363563 72 16370722634559858670
12382932 28 18272097105777662719
12553582 1 18268443484605260279
12633257 1 17917999390162831394
13693222 15 18410293635646082654
14123260 362 11671773905832555826
14178342 30 18265331707964127482
14223421 5 18343303635003156140
14420673 8 17908426853734496094
15209289 33 18186803539599954650
15375462 189 18193570084216885845
15475509 35 17465122813615932971
16945 1 18268721510448776285
17780758 139 18193257621563110906
17804303 29 18126584322438006214
1813 80 17676779694972605438
18186145 218 12967138232997861548
19050596 39 18413671326871770938
19862831 5 7853578993388911230
200 152 18334847351135226159
20291156 8 18334296495630115282
20361792 2 16877670053936300284
20442098 301 18411982438356963718
20671657 53 16877660192664969342
20681677 274 18410847794123352192
20871999 31 7997961371533004721
21065199 12 18272930480115852626
21069387 34 16950282931474303330
21650355 55 18412261722842324657
22646028 28 17967253104672471354
23366157 5 17903362855168709581
23559900 14 18058752211809901524
24859131 72 18412542111107926454
26918003 58 18261105279323700879
2748010 2 17691144638179723645
2838139 119 13756693001766311763
4072396 5 18270135556360798699
5104073 3 18412259528451452440
58807428 26 18123770659803787379
7097593 13 18192994820745526034
90316 7 18411710863380298497
9709674 26 18199749141785716006

> <PUBCHEM_SHAPE_MULTIPOLES>
357.36
8.23
2.45
1.15
5.91
0.77
-0.04
-4.61
3.76
-1.22
0.09
0.14
-0.09
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.409

> <PUBCHEM_SHAPE_VOLUME>
196.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$