68337917
  -OEChem-05102406433D

 74 77  0     1  0  0  0  0  0999 V2000
    0.2045    1.9438    0.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737   -4.1998    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.1856   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    2.5583    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    2.7794    2.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2301    0.2045    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.1666   -1.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.4798    0.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4239   -0.6285    1.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8137   -1.7783    0.3757 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5667   -0.3419    0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5738   -1.9983    1.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6788    0.8150    0.7423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0088   -3.0811    0.1096 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5579   -0.2738   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -3.1154    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.8756    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738   -2.0750    2.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.8270   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    1.2500    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -4.0710    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    0.9226   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -1.8798   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.3077    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -1.8955   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248    1.7282   -0.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0013    2.8461    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8840   -0.5017   -1.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7553    1.5831   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.3058    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    0.4614   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    2.5519   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    3.9647    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0436   -0.5859   -2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    1.6269   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0349    0.3496   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    1.0102   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.1191    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.8142    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.2132   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -2.0692    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9536    0.5845    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -3.2137   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.0466   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.8570    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    1.8064    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -2.0416    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -3.0003    3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -1.2395    3.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -1.8371   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    1.5478   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -4.1242    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -4.8334   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -4.0928    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -1.8792    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224    0.9967    1.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -2.5890   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665   -2.3080   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.1057   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    2.0710   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -0.2141    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3016    2.8002   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619    2.0409   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    3.5066   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    3.6055    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    4.7708    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    4.3639    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3078    0.4084   -2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776   -1.2124   -3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395   -1.0108   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009    2.1418   -3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222   -0.1312   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141    2.0891    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    1.0443   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 54  1  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 73  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  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
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  1  0  0  0  0
 28 59  1  0  0  0  0
 29 35  1  0  0  0  0
 29 60  1  0  0  0  0
 30 36  2  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68337917

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.43
10 0.14
11 0.3
12 0.14
13 0.42
14 0.42
15 0.57
16 -0.28
17 0.14
19 -0.29
2 -0.68
20 -0.29
21 -0.3
22 -0.14
23 -0.29
24 -0.29
25 0.14
26 0.48
27 0.66
28 0.06
29 -0.15
3 -0.57
30 -0.15
31 0.45
33 0.06
35 -0.15
36 -0.15
37 -0.15
4 -0.68
44 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
6 -0.57
60 0.15
61 0.15
7 -0.73
71 0.15
72 0.15
73 0.4
74 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
5 7 8 9 11 15 rings
6 22 29 30 35 36 37 rings
6 8 9 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0412C0FD00000001

> <PUBCHEM_MMFF94_ENERGY>
103.138

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.13

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18338782477644847201
11007060 377 18266185109423770984
11135926 11 18334573529800695535
11578080 2 17824247212561001109
12293681 160 18411985792779098418
12422481 6 17241032215893354382
12788726 201 18342741814932277402
13140716 1 18196360430170474579
13782708 43 15913330174161457452
13911987 19 18409459076082425384
14767858 380 18411135844193962925
14787075 74 18342174479316268557
14790565 3 18333732437807149390
14840074 17 17240483641300909694
14931854 50 18342447150195299557
14955137 171 17274819203119256121
15183329 4 18260828224316679388
15297060 5 17346047662394658345
15775530 1 17623290880605710536
22440779 20 16594807713107011274
23559900 14 18124879216849037600
3411729 13 17968661514822491130
4058900 60 18040712563019556530
4258327 124 17678480743009904460
484989 97 18193560197408327619
5171179 24 17840868791303120160
5265222 85 18262809599820000964
59755656 215 18343869918268262230
59755656 520 18261111894000787062
6034566 193 16951991650148710870

> <PUBCHEM_SHAPE_MULTIPOLES>
721.25
14.29
4.31
2.11
5.88
1.9
-0.03
-6.73
9.3
-0.34
-2.22
0.78
-0.87
-2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1531.293

> <PUBCHEM_SHAPE_VOLUME>
396

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$