17938637
  -OEChem-04262405023D

 42 44  0     0  0  0  0  0  0999 V2000
    2.6159   -2.1319   -3.1219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856   -2.3128    1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495   -1.1469    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    1.1422    0.6762 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    2.9206   -0.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507    2.7642   -0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.6832    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.9290    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    1.9905    1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.0457    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    1.5302   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.3619    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -1.0631    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.8058   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.4782    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.4094    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -0.4575   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.8004    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579    3.3923   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.6239   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212   -1.9668    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -2.3786   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -2.8368    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -1.9629   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.8932    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.4937    2.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -0.7754    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873    1.2482   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    3.1456    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    1.5770    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    2.8734   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.1289   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -0.5327    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    4.3859   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -2.5585    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -3.2906   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -3.8432    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -2.2534    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1992   -2.9473    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922   -2.4344   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583   -2.7477   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442   -1.3541   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17938637

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
11
19
3
25
26
20
15
17
9
21
18
14
8
24
23
5
7
10
12
16
22
4
6
2
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.1
11 0.31
12 -0.15
13 0.08
14 -0.15
15 0.08
17 -0.15
18 -0.15
19 0.47
2 -0.36
20 0.18
21 -0.15
22 -0.15
23 0.28
24 0.28
27 0.15
28 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.62
6 -0.62
7 0.41
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
3 4 5 7 cation
3 5 6 19 cation
6 10 17 18 20 21 22 rings
6 5 6 7 8 11 19 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0111B8CD00000001

> <PUBCHEM_MMFF94_ENERGY>
113.2363

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.697

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18340488984020420896
10906281 52 18044379554789252145
1100329 8 16678929719612142571
11488393 25 18058470797706615590
11578080 2 16734922586002316516
11582403 64 16107745674230235832
12293681 25 17842268168899780190
12363563 72 18410577262306885415
12553582 1 18261127291168262715
12596599 1 18130512924971335051
12714826 92 18048060491979641312
12788726 201 18117860822863084933
13140716 1 18336824178663697249
14022347 108 17967256412061001337
14223421 5 18411693292716433520
14790565 3 17330270568195449233
15635459 17 18411703226732988170
15664445 248 18190477127806960332
15848702 151 18272650173623499407
16752209 62 17969503714790726251
19591789 44 17975129847519316441
20397935 3 18262531299040062134
20600515 1 17822280348966460981
20642791 13 18338503218924210233
20691752 17 17967811639468045449
20905425 154 18409164437542233288
21285901 2 18263629805803733589
21315764 371 16698923728540905067
23184049 29 18335132051642841176
23419403 2 17772156813712083096
23557571 272 18334855030499996832
23559900 14 18336255761364444816
2748010 2 18335416872314711809
3797600 57 14906197481367324795
484985 159 16335859092138833774
5895379 119 14925317786679479198
81228 2 18334018285097958505
9709674 26 18409726296120157467

> <PUBCHEM_SHAPE_MULTIPOLES>
469.1
7.23
3.99
1.84
3.15
1.6
0.88
-4.41
0.84
-0.43
0.38
-1.44
-1.27
2.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.487

> <PUBCHEM_SHAPE_VOLUME>
261.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$