60189824
  -OEChem-05112419593D

 68 73  0     1  0  0  0  0  0999 V2000
   -2.6681   -2.6021   -2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.7251   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -3.0444    1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -0.1554    1.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    2.6894   -0.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.0229   -1.2905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -2.4726   -0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -0.3405   -0.3358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213    0.9506    2.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.0696   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    2.0938    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    2.0730   -1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    4.6334   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    0.8974   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -0.3192   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    4.0942   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    5.8097    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    4.4479    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.3822   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -1.3858   -1.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5173   -0.7571   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -2.1229    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -2.2666   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    0.5612   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -0.1670    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -3.7922    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -2.9152    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -0.9492    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.3030    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -0.0474    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -0.7415    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.9949    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -4.4257    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823   -1.9340    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124    2.0608    1.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    2.7591   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    1.6803    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    1.6544   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    2.7484   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    4.5812   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    0.4197   -2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    1.8659   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.6362   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    4.3043    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    6.2264    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    6.5391    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    4.2615    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.9502    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7533   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -3.2037   -2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.7552   -3.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    0.8859   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -4.1892    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -3.7463    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -4.4310   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083   -3.9642    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.4851    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -1.2865   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -3.1538   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624   -4.5643    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759   -4.9634    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510   -4.8595    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -2.8333    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751   -1.8712    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473   -2.0481   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    1.6845    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    2.4769    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396    2.8803    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 59  1  0  0  0  0
  2 24  2  0  0  0  0
  3 29  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  8 58  1  0  0  0  0
  9 32  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  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
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189824

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.68
10 0.16
11 0.21
12 0.21
13 -0.19
14 0.3
15 -0.16
16 0.37
17 -0.2
18 -0.2
19 -0.33
2 -0.57
20 0.48
22 -0.15
23 0.28
24 0.69
25 -0.15
26 0.26
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.06
31 -0.04
32 0.11
33 0.28
34 0.18
35 0.18
4 -0.02
40 0.1
45 0.1
46 0.1
47 0.1
48 0.1
5 -0.69
52 0.15
56 0.15
57 0.15
58 0.37
59 0.4
6 -0.66
7 0.05
8 -0.49
9 -0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03966C8000000001

> <PUBCHEM_MMFF94_ENERGY>
109.0367

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.156

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 12390923744954230050
1100329 8 18339923822528224076
11285246 1 11101289024864563176
11763715 3 16625418043397991438
12422481 6 17912078357060604490
12633257 1 18262532415985058883
12788726 201 18121501255325499990
12988421 55 17979057616196526492
13140716 1 18337955717688168847
13257819 101 14117222906999192419
13540713 4 17895738656800043645
13540713 5 18057874939065069111
13782708 43 17167864114906235563
14114211 68 17824003267567406300
14739800 52 17844527918872412553
14849402 71 18411144662231462952
14955137 171 18338804407605306166
15081414 286 18341612569203661102
15347590 135 18041831811118940642
15475509 8 18059033700204153598
15927050 60 18051415364313105030
18393751 57 17831299772083917281
19319366 153 18124881419482094797
20642791 268 18201999897964533215
20739085 24 17984718717946239519
21796203 349 18264788583458516634
21987483 16 18192443081416780091
23559900 14 17675925391934086805
244849 19 17604691340426304941
25147074 1 17986663973301609895
392239 28 18044661897133040171
4149490 64 18188499081884637163
44802255 64 11094439063771648602
563151 40 17902249028504522756
563151 74 18193284206804083089
58083652 198 18263628607360476242
6009941 240 17169827761110736647
6058803 2 18057027215289129262
79837 15 17471566007562640592
9896288 288 17401754234702094410

> <PUBCHEM_SHAPE_MULTIPOLES>
671.9
13.2
6.7
1.86
14.88
6.03
0.21
-3.41
-9.58
-14.31
-1.82
1.8
-0.36
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1459.846

> <PUBCHEM_SHAPE_VOLUME>
372.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$