65279944
  -OEChem-04232402053D

 43 44  0     1  0  0  0  0  0999 V2000
   -1.1676    2.2668    1.1040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.3494   -0.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.5651   -0.7424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    1.5007    1.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549   -0.2183   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878    0.9851   -0.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7331    1.6460   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    0.6595    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -0.5241    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    1.4090   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -0.0079    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    0.0945   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582   -1.7085   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.2681    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -1.0905    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -1.3435   -0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    1.6496   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -2.4763    1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891   -2.7292   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -3.2956    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    1.3984    1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    2.7277   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    1.2696   -1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    1.0297    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349   -0.2375    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8814   -0.6519    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179   -0.0974   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    1.1475   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.5201   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.9647    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.9488   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -2.3615   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    2.3036   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    1.9441    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    0.2535    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.4680    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -0.9322   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    0.9821   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    2.6770   -0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    1.5800    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -2.9173    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -3.3673   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -4.3745    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65279944

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
64
79
62
71
7
69
57
45
32
72
73
22
80
59
11
15
68
30
10
84
63
55
83
26
27
47
44
76
61
28
56
75
21
31
65
5
23
41
25
51
77
20
16
29
78
46
4
12
35
2
39
82
3
36
50
60
17
52
24
43
67
33
34
66
40
9
38
70
54
18
74
13
6
42
19
48
53
8
49
37
14
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 0.18
10 0.2
14 0.27
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.9
20 -0.15
3 -0.57
33 0.36
36 0.15
37 0.15
4 -0.51
41 0.15
42 0.15
43 0.15
5 0.18
6 0.41
7 0.18
8 0.34
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
1 3 acceptor
3 3 4 8 cation
4 5 11 12 13 hydrophobe
5 1 3 4 8 10 rings
6 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03E417C800000001

> <PUBCHEM_MMFF94_ENERGY>
33.4934

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18409164445821054996
10366900 7 18060126678748997481
11578080 2 17606110685178230988
12553582 1 17903360307888969723
12596599 1 17984430628614423763
12788726 201 17489033652440388185
12839892 36 18337935841049008546
13032168 30 18342181123640945961
13052359 8 18117839026415974850
13083527 12 17825363233942446034
13533116 47 18201151071515575967
14178342 30 18338796702587419048
14223421 5 18337952264365696477
14787075 74 18058730346211077000
14863182 85 18334869328514340062
15209289 33 18270116945624108560
20197701 30 18336253656946326056
20291156 8 18267589009673129979
20442098 301 18128814153731225407
20567600 347 18334016103391618098
20600515 1 14923944535284543492
20645477 70 18336816503783544463
21033648 29 11963938364452683813
21054139 6 18270107058340244999
21524375 3 18336263539729273704
21634736 98 18266744588526704062
21731516 1 17828769443297350619
22182313 1 18192178038383452554
22224240 67 18339919428354745632
23402539 116 18339919450040325332
23559900 14 17912915098087859513
23566358 27 18197510527774693706
2871803 45 18410292488705328492
33824 294 18335420153622123054
34934 24 18343580750788657909
352729 6 18119830233320599888
4409770 3 15027770727328552261
474229 33 18337106869337347508
5486654 2 18339645658718253436
58051976 378 18335417984568810244
59755656 215 18411985737044665820
7364860 26 18341049606138542722
74978 22 17906449926788319885

> <PUBCHEM_SHAPE_MULTIPOLES>
400.5
9.11
3.21
1.21
1.72
2.22
-0.01
-2.83
-0.95
-2.55
0.46
0.59
0.07
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.429

> <PUBCHEM_SHAPE_VOLUME>
238

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$