44144192
  -OEChem-04242416183D

 60 64  0     0  0  0  0  0  0999 V2000
   -3.3809   -0.0193   -3.5476 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    2.7384    0.1053 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476   -4.5250    1.2395 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -2.8161    2.4946 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -3.1124    1.8056 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    3.1136    1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    3.1437   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.2846    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    1.9293    1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -1.7801   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    1.9463   -0.8209 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -3.0902   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889   -1.5637    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -3.4069   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4032   -1.8732    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -3.2647   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -1.0832   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797    0.9934    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.3084    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.3173    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.7804    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    3.3442    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    2.4772    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   -1.0858    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.0017    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    3.0303    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    4.7316    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461    4.4159    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449    5.2659    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.2590    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483    1.2109   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.2725   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -1.0169    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396   -0.9085   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -2.3973    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -2.2889   -2.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -3.0332   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -3.1935    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875   -3.1083   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -3.8690   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339   -2.2089    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -0.5308    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7315   -2.7248   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4987   -4.4236   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1072   -1.7930    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7034   -1.1276   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045   -4.0239    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -3.4375   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    0.8637   -0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -2.8663    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.6680    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    5.4019    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    4.8483    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    6.3423    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    2.2409   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9739    1.5539   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0893    1.4823   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8723   -0.5286    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -2.7992   -2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553   -4.1072   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 38  1  0  0  0  0
  8 25  2  0  0  0  0
  9 30  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 58  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  2  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44144192

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
68
70
48
15
14
18
16
46
73
44
60
63
67
62
31
43
3
35
38
25
50
42
20
52
76
30
53
29
64
2
9
59
40
28
10
12
24
58
37
33
13
23
55
8
11
41
72
19
36
6
75
61
17
39
54
5
22
27
21
26
56
49
4
69
7
71
34
32
51
45
57
47
74
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.18
10 -0.84
11 -0.73
12 0.37
13 0.37
17 0.1
18 -0.01
19 -0.15
2 1.32
20 0.09
21 -0.15
22 -0.01
23 0.09
24 -0.15
25 0.4
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 0.54
31 0.44
32 -0.14
33 -0.15
34 0.18
35 -0.14
36 -0.15
37 -0.15
38 1.16
4 -0.34
49 0.15
5 -0.34
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.37
58 0.15
59 0.15
6 -0.65
60 0.15
7 -0.65
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 cation
1 11 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 10 12 13 14 15 16 rings
6 17 18 19 20 21 24 rings
6 2 18 20 22 23 25 rings
6 22 23 26 27 28 29 rings
6 32 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
02A1964000000001

> <PUBCHEM_MMFF94_ENERGY>
96.1421

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.867

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17270854459016394135
10928967 22 17840872094507601933
10940486 97 18120378657832549788
11135926 11 18124027099136976852
11227688 84 18337687411319064428
11488393 25 18194684988859926728
117089 54 18410298037925004627
12106331 60 18339073788424064242
12342043 65 17969510496898008555
12422481 6 17203336580679600198
12633046 712 18335980982457579149
1361 87 18261385654952678159
14114211 80 16678113409817946661
14117953 113 18128247884000667773
14279260 333 18190457165205357930
14429380 30 18410573972799409690
14659021 117 18265607685261666240
14856354 85 18268716013217782798
15274700 232 17765440847174036542
15274700 242 17756701940917447571
15351339 4 17895745201940299979
15968369 26 17975674388610138189
17492 89 18339640156738150327
17686467 74 18411130309342050034
17909252 39 18266466588362762832
19301676 85 18339914901897208895
19311894 1 18341884225321858647
19315092 285 15766925931704550399
20101258 96 18341331102299887704
20580484 66 18121494654072646506
21033650 10 16515675620362827949
21133410 32 16878239631119757179
23536364 44 18187641388423706547
23559900 14 18340756087773191736
249057 3 18267016168299691717
3044373 233 18118131500571854995
3146122 67 18408878560155544434
3737641 26 18123477334891058885
395649 100 18263366902762203606
4280585 95 18339348665924358484
44426695 248 15984803936425993854
463206 1 18410571756312084917
49967989 163 18264215712468693286
613672 6 18266717190945562746
6673363 416 18341905083180408460

> <PUBCHEM_SHAPE_MULTIPOLES>
732.48
15.39
7.21
1.79
22.47
4.8
-0.87
-22.56
-0.06
-2.48
1.81
-3.26
-1.58
2.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1596.806

> <PUBCHEM_SHAPE_VOLUME>
403.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$