45781651
  -OEChem-05052403393D

 63 65  0     1  0  0  0  0  0999 V2000
    2.1159   -3.4272    1.5681 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -0.5490   -0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861   -0.9196    1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031    3.0561   -2.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178    2.0092    2.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4746    0.9826   -0.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -1.1400   -0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -2.4261    0.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.2105    0.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214    2.3029   -0.1860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -3.1505   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -2.2168   -0.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0439   -2.4473   -3.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426   -3.7952   -1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -1.6087   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -0.5737    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    0.5098    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.2179    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6484    0.7533    1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    1.2836   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.3989    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6177    2.3007   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    1.7706    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4512   -0.4539    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5719    2.5442    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -2.5434    1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767   -0.8851    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.8961    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4981    1.3838    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001    0.0336    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    1.8151    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    2.7533   -3.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4760    1.1815    3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8987    2.0604   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6737    3.3271   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -3.9572   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -2.8105    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -1.6214   -3.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -3.1545   -3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -2.0557   -3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -3.0542   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -4.3137   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -4.5337   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217   -0.8255   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -3.2868    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6247    0.1217    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002    1.1063   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3034    3.3370   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -2.9075    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -1.9312    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    1.2571    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004   -0.3751    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.8643   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    3.2678   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    2.9366   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    1.7395   -3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450    3.4423   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6736    0.1325    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    1.3105    3.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2844    1.5115    3.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    3.1067   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687    3.7537   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854    4.0505    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 32  1  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 44  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 45  1  0  0  0  0
  9 18  2  0  0  0  0
  9 21  1  0  0  0  0
 10 29  1  0  0  0  0
 10 34  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  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
 14 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45781651

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
95
28
72
86
91
111
6
69
98
76
45
108
17
79
85
113
92
30
100
102
56
101
62
46
115
105
55
53
110
31
93
88
39
12
2
96
81
68
50
8
116
44
38
33
34
21
52
70
47
87
67
4
94
103
19
99
16
15
54
48
23
112
41
49
78
58
90
73
66
106
59
3
36
80
75
51
57
20
11
35
7
24
83
74
104
10
65
18
89
60
29
22
37
9
109
32
14
71
5
43
107
27
13
84
64
114
42
77
40
26
25
97
61
82
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.08
10 -0.55
12 0.36
15 0.57
16 0.54
17 0.09
18 0.44
19 -0.15
2 -0.57
20 -0.15
21 0.17
22 0.08
23 0.08
24 0.05
25 -0.15
26 -0.11
27 -0.15
28 -0.15
29 0.12
3 -0.57
30 -0.15
31 -0.15
32 0.28
33 0.28
34 0.57
35 0.06
4 -0.36
44 0.37
45 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.37
6 -0.57
7 -0.73
8 -0.49
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

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

> <PUBCHEM_CONFORMER_ID>
02BA929300000001

> <PUBCHEM_MMFF94_ENERGY>
110.1108

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.898

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17845363350061944510
10920273 25 17417268558565260937
10930396 42 17095245835375215329
11410812 94 14836132001258197098
13690498 29 17630033000055938327
13782708 43 8069761693536775110
13911987 19 18059848408471815737
14394314 77 18408887373544999352
15519825 34 16154006724220412681
1577012 14 18409724098078200562
16992727 255 18411703231793073944
16992828 155 18335689530071971165
19302320 297 18040722489327267652
19304152 47 17894627042059454005
2026 5 10159692487027823081
21223535 225 18338794624308044468
21585482 111 18186796942556841252
21792965 326 17969761112175450039
354706 132 18337391664471614030
393628 194 18043250344063771324
397830 11 18041007185650348059
406291 66 8790884077730285680
4169191 19 18409445847994448017
4258327 124 18340757183759829935
437795 70 14907896042629064251
4516262 110 18334286561302610351
4756326 101 17024293139065037101
504843 32 18272644633316804343
5718773 13 9943811084527407002
5937810 71 18341048614402336156
6034566 193 18341601595684072111
6201320 221 14332024568961590076

> <PUBCHEM_SHAPE_MULTIPOLES>
674.86
27.84
4.73
2.41
42.13
1.32
0.51
-35.42
-5.08
-1.04
1.96
-6.92
0.1
-3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1418.717

> <PUBCHEM_SHAPE_VOLUME>
383

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$