68582201
  -OEChem-05052413023D

 63 66  0     1  0  0  0  0  0999 V2000
    6.3525    1.6103   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    3.1594    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7593    0.9528    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.0694   -0.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -3.1861    0.9491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.4562   -0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -2.7048    2.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -3.5545    3.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    2.7175    0.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.9660   -0.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -2.1264   -1.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6071   -2.7215    0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7670   -3.1840   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -3.9045   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -4.3427   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -4.9556   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.2109   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -3.1379    2.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.1607   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    2.4384    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839    0.8802   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990    1.7112   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    3.4157    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0245    1.8756   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1448    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    2.0186    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    0.9623   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.6809   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944    2.1180    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292   -0.1966   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869    2.1147    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217   -0.1999   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4005    0.9557    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4257   -0.2660   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.7169   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -1.9306    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -3.5697   -1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -2.7317   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -3.5304   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -4.3824    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -5.1120   -2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -3.9852   -2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -5.7277   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -5.4572   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -1.3986   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -0.0944   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -2.4019    2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -2.7101    3.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466   -3.9020    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -3.5273    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    4.4170    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    3.9708    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.0797   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706    2.2928   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    3.0123    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235    3.5065   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    3.0523    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -1.1034   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116    3.0174    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2131   -1.1337   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4998   -0.0882   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577   -1.0695    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599   -0.5481   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 28  1  0  0  0  0
  2 26  2  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 45  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8 18  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68582201

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.36
10 -0.55
11 0.37
12 0.25
17 0.41
18 0.55
2 -0.57
20 0.31
21 -0.15
22 0.71
23 -0.15
24 0.08
25 -0.15
26 0.54
27 0.12
28 0.28
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.87
45 0.4
46 0.15
47 0.4
48 0.4
49 0.4
5 -0.7
50 0.4
51 0.15
52 0.15
53 0.37
57 0.15
58 0.15
59 0.15
6 -0.62
60 0.15
7 -0.85
8 -0.85
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 7 donor
1 8 donor
3 4 6 17 cation
3 6 9 22 cation
4 5 7 8 18 cation
6 11 12 13 14 15 16 rings
6 19 20 21 23 24 25 rings
6 27 29 30 31 32 33 rings
6 6 9 17 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
04167B3900000001

> <PUBCHEM_MMFF94_ENERGY>
124.2611

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.282

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18125727790897724449
10169797 241 18118142298383673563
11135926 11 18412818093401825213
11421498 54 17775010037643616529
11719270 70 18342736312472808356
11991303 11 18189340250379765076
12156800 1 17697006478249282130
12160290 23 17689751926303975440
12788726 201 17472685301498084528
13150687 139 18341057384598519022
1361 2 18341897402686697453
13692114 37 18129371764723650358
15400415 2 18342459274851883821
15629462 23 17695615638874352182
15664445 248 18052543174916378779
15927050 60 18340484581964233910
16728300 4 17679837355685204456
16993438 75 18121785203628782251
18365409 1 18125160678302491853
19311894 1 17405981238013908407
19427546 62 18268712886329253085
20028762 73 18202003183952047062
20567600 347 18409173190479685276
21049683 118 18126261259583281624
21133410 32 16524478271706197203
21133410 62 18119503657404635207
21133665 82 18336831983415527460
21421861 104 18193840345139819729
21583282 1 17460610344965875796
22956985 138 17825657856009384546
23516275 137 16772701899700182415
23559900 14 17982168920875598237
3383291 50 18272371946032591390
3411729 13 18409166584751392711
38695281 34 18342741844384962751
4073 2 18262244417285276609
5776283 40 18270420320839801958
59755656 520 18339072804480401932
613672 6 17473805248554102127
6673363 416 17406006050984704254
9658208 31 18057880449819677016

> <PUBCHEM_SHAPE_MULTIPOLES>
647.23
15.47
6.59
1.67
24.48
7.97
1.27
-16.79
-0.55
-6.17
-0.12
-1.45
3.35
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.431

> <PUBCHEM_SHAPE_VOLUME>
349.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$