44460144
  -OEChem-04262413033D

 36 38  0     0  0  0  0  0  0999 V2000
    1.5230   -0.7838    2.7077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    0.3683   -1.4404 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.6679    0.6996 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.3394   -0.0947 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    1.2179    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.3264    0.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1271   -1.2592    0.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    0.8900   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    0.8402   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.2637   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319   -0.1739   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    2.1337   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    0.2224    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8446    1.0824    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.5281   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    2.2296    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.2748    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    0.6250   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    0.0335   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -0.3692    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883    0.5305   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725   -2.6482   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -2.4612   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -0.0663   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    0.2430   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    1.8543   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    0.0325    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    3.0351   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -1.6810   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    3.2034    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.0169   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -0.7557    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    0.8489   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -3.6336   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2752   -3.3002   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432    2.1550    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44460144

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
11 0.31
12 -0.15
13 0.1
14 0.08
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.14
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 1.16
27 0.4
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.34
5 -0.53
6 -0.87
7 -0.62
8 -0.14
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
6 13 17 18 19 20 21 rings
6 7 10 11 15 22 23 rings
6 8 10 11 12 14 16 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>
2

> <PUBCHEM_CONFORMER_ID>
02A6687000000001

> <PUBCHEM_MMFF94_ENERGY>
72.0457

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 16515401855068555112
10319926 262 18201707466473321338
10366900 7 17489295357344732097
10411042 1 18053099808196864831
10595046 47 18335704983416724100
11315181 36 18335420196756523013
11524674 6 17060619997200996167
11545043 162 17846777442368871603
11796584 16 18060139817428983030
12107183 9 17686332075552813576
12236239 1 18113620084024669620
12507557 5 14189569758642192605
12616971 3 17676775339480141388
12788726 201 18261951835080325921
13167823 11 18333730225772410814
13631057 29 17677335051524405619
13782708 43 17274536645700017471
13911987 19 15213028150045667734
13914758 101 14045749179948794699
14386348 63 17275107240573230326
14849402 71 18115590495526894828
15183329 4 18334575720603528318
15250474 111 18262222370437976714
15348495 7 17988637536612432072
15537594 2 17967811630862117691
16993438 75 14332028983491599243
17349148 13 16877935049355864248
17844677 252 18272654579827552008
18927931 339 18272089435483271055
19377110 9 17749376058319313672
200 152 17022616472855709885
20511986 3 17822839906196541533
20645477 70 15213288687146293224
20681677 155 18410855447417365963
21033648 144 16371295557617154830
21033648 29 16988548104900051465
21054139 6 17822005449795703314
21267235 1 18336269050362497783
21623969 137 15791737381857482392
21709351 56 17385721387493207196
21792961 116 16916796154690784524
220451 1 18334298643599001518
2297311 6 18272374191498308797
23035841 295 18409729539105237394
23402539 116 18333448754990499332
23522609 53 17970373493187756788
23536379 177 18413108334422207848
23559900 14 18200867465623735233
24771293 8 17968377970405417116
2838139 119 14332860240837504259
335352 9 18411980274542714525
34797466 226 17988372567654476220
351380 3 17967812760190628902
397830 11 17774427417388241122
4073 2 18335987549478879018
4214541 1 18413108364017720965
5104073 3 18271249434090015513
5265222 85 17987522679456982446
559249 180 18408322186018410575
602551 16 18271519883532157971
67856867 119 18263085577349648092
6823239 73 18130497621776149488
7495541 125 17917427674819565864
7970288 3 18051970613254080023

> <PUBCHEM_SHAPE_MULTIPOLES>
458.13
15.48
2.08
1.37
12.76
0.62
-0.79
0.52
0.88
-4.08
0.22
1.4
0.28
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.07

> <PUBCHEM_SHAPE_VOLUME>
250.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$