108802
  -OEChem-10101915473D

 34 35  0     0  0  0  0  0  0999 V2000
    3.3095   -2.7545   -1.1429 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4683    2.6950    0.9874 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -1.1540    0.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -1.6656    1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516    1.1288    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.2532   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    2.2441   -1.2649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    0.2305   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.2144   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    0.1852    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.2372   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -0.7989    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.8215    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.3504    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -0.6630    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.2392   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.8604    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    0.1339    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    1.1944    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187   -0.9052   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.3115   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7836   -1.3360    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    2.0406   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.6109    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.0348   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -1.6290    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610    1.5450    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -1.5820   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780    2.9793   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5727    2.2447   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    0.5584   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2820   -0.9334   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1596   -0.8539    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9854   -2.4086    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108802

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 0.09
15 0.54
16 0.18
17 -0.15
18 0.63
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.43
30 0.4
31 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.9
8 0.12
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 14 16 17 19 20 21 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0001A90200000001

> <PUBCHEM_MMFF94_ENERGY>
81.9657

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18188765180276891840
10498660 4 18041555824197797204
10595046 47 18060138743106273459
11287383 113 18413389834641279546
12107183 9 17195747570788085394
12236239 1 16056881320982195258
12403259 415 18335698312784146924
12516196 113 18409450306317895473
12596602 18 18130794460272448633
12616971 3 17489577949055066692
12730499 353 18342741827912169938
12916748 109 18113338608863225648
13402501 40 18335416894143261920
13533116 47 17775570823038865602
13955234 65 18201996604495107666
14251732 16 18341332288043125267
14341114 176 18272937132524399793
14461889 52 18338795744719762514
14933364 13 18343868809886955761
15537594 2 14620797084999996807
15961568 22 17822296829405238836
17834072 33 18131350821171271206
17844677 252 18272658908801145368
19427546 62 18270399533540524838
19489759 90 17240201023820731981
20645477 56 18335139786614963051
20645477 70 18059862710396959222
21033648 29 18341879788677956000
21267235 1 18187374259623772955
21315763 129 18335417937835931180
22079108 93 18335415807384076016
221357 26 18271527511890012792
23402539 116 18040995142503696063
23557571 272 18113904823155543428
23559900 14 18410854373612420240
239999 70 18343023264276619950
2747138 104 17968672600486315593
3009799 131 17385432242522368671
34797466 226 17846789537070539324
3545911 37 18411983568212664532
4073 2 18335707194882198779
4325135 7 18333733541334273727
46194498 28 18202289065918657388
495365 180 18059849611099562728
497634 4 18272657814254339537
5104073 3 18114740417485313057
5281201 14 18341055103912797372
5312625 73 18413106173536725722
53794403 172 17897172531637360620
542803 24 16128657452817570593
621550 34 18410006629189390476
6913067 236 16732695056378719343

> <PUBCHEM_SHAPE_MULTIPOLES>
428.92
16.11
2.3
0.97
9.06
0.06
0.09
1.47
-0.82
-2.38
0.29
-0.14
0.06
2.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.058

> <PUBCHEM_SHAPE_VOLUME>
241.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$