60167857
  -OEChem-04252400323D

 64 68  0     0  0  0  0  0  0999 V2000
   -4.1217    0.0704   -0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774   -1.7493   -1.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -0.2107   -1.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    0.1830    1.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -0.8539    0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.2943   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -1.4741   -0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    0.7944   -1.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -1.0317    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    1.2320   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -0.7482   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.2982    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -1.4622   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.8438   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7324   -0.0120    1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -2.4578   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6737    1.0595   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -2.0947    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.0206   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    1.3471   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    2.3478    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    2.0880    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8954    0.7150    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -3.7582   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -3.0645    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    1.6239   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -4.7075    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    3.6254    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    2.9498    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    2.2762    2.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -4.3600    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.9016   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    3.9023   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801    0.1243   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.2459   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -1.9430   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    1.6645   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    0.4207   -2.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534   -1.8998    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -0.7166    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    1.7456   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332    1.9609   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.1016   -2.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -1.1851   -3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -2.6746   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2124    1.0948   -1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0090   -0.4273    2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4654    1.4808   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    1.0516    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -4.0628   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8686    0.8624    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -2.8179    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    0.8556   -1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -5.7123    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884    4.4226    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    4.0178    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    2.6720    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    2.8052    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    3.3152    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057    1.6493    3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    1.9909    3.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -5.0948    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.1173   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    4.8970   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 45  1  0  0  0  0
  3 13  2  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 17 23  1  0  0  0  0
 17 48  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 49  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 31  1  0  0  0  0
 25 52  1  0  0  0  0
 26 32  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  2  0  0  0  0
 27 54  1  0  0  0  0
 28 33  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 33  2  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167857

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.84
10 0.37
11 0.37
12 0.1
13 0.41
14 -0.15
15 0.16
17 -0.15
18 0.31
19 0.62
2 -0.87
21 -0.14
22 0.14
23 0.16
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.62
31 -0.15
32 -0.15
33 -0.15
4 -0.62
45 0.4
46 0.15
47 0.15
48 0.15
5 -0.62
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
62 0.15
63 0.15
64 0.15
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 cation
1 2 donor
1 4 acceptor
3 2 3 13 cation
3 22 29 30 hydrophobe
3 3 5 19 cation
6 1 6 7 8 9 10 rings
6 16 18 24 25 27 31 rings
6 20 21 26 28 32 33 rings
6 3 5 13 16 18 19 rings
6 4 12 14 15 17 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039616B100000001

> <PUBCHEM_MMFF94_ENERGY>
120.3322

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.001

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18187091680655513726
10674148 151 17417826075559833356
10675989 125 18201718517783890056
11505856 67 17399809687609380372
11828532 37 13326564186245450501
12342043 65 17532932697424030279
12522641 24 18262238803604642019
13533116 47 18188494571377418575
13878862 14 18267562668733799325
14114211 68 18189918516339505804
14347332 77 11819267872346265127
14565420 104 18337111266982750276
14675020 138 18270388499596034360
15001296 14 17274533334691520089
15082195 135 17275377716845650031
151778 21 18337099146780258710
15183329 4 17775571949117103409
15475509 84 18123747560842018945
16992828 155 13957878821401929232
19319366 153 18411979195857050476
1979834 28 17894917346903460909
21033648 29 18194400224371394368
21049683 271 17896608285067805774
21130935 74 18187657856599340099
21133410 62 18198075848724312107
21344244 78 18055618539120104018
21814621 53 17749960947598815417
21927370 108 17902781974159714946
21987483 16 18335140934638120499
22122407 14 18131362886578392753
23569914 152 17771942474361979812
23845131 108 18262234550875342626
24893989 43 15393816307521002346
3178227 256 18261108561570291114
394071 54 18342471343683189901
4058900 60 18337684116904678920
5252454 2 18269544095596951700
57527573 199 17628329861604125064
57527585 21 16903545153711499436
6697151 62 17683212817206037983
6703917 75 17829055656239901244
86090 222 17169561709726356403
9962374 69 18335689504265723911

> <PUBCHEM_SHAPE_MULTIPOLES>
654.22
16.33
5.44
2.07
40.43
3.71
0.43
-9.93
4.08
-12.17
2.06
-0.11
-0.42
-1.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1428.974

> <PUBCHEM_SHAPE_VOLUME>
346.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$