15051753
  -OEChem-05102420143D

 47 50  0     1  0  0  0  0  0999 V2000
    1.2728   -0.5532   -1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.6723   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.0007   -0.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.2884    2.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3550   -1.1586    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -0.8524   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    1.0739    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    4.0481   -0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -3.3380   -0.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -0.9152   -1.4697 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3242    3.5000   -2.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -2.2629    0.2136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4985   -3.0588   -0.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8159   -0.8202   -0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2406   -2.3627   -1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    0.2024    0.8085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3283    0.2219    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225   -0.3347   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    1.6289    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    0.7664    1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185   -0.3339   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -0.8714    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.2177    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.7656    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537   -0.6852    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    0.2164    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    3.2527   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081   -0.9638   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.4789    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -3.8094   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -4.1698   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -2.6687   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.6518   -2.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.0901    1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    1.6707    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    2.3450    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668   -0.7513   -1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412    1.1885    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    1.1832    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    0.3334    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.4150    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8638   -0.8433    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    4.3813   -2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    2.8087   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943   -1.8591   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783   -0.0910   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -1.0674    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 27  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051753

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.26
10 -0.49
11 -0.8
12 -0.04
13 -0.04
14 0.65
15 0.46
16 0.14
17 -0.14
18 0.1
19 0.28
2 -0.43
20 0.08
21 -0.15
22 0.66
23 0.09
24 -0.15
25 0.06
26 0.63
27 0.78
28 0.28
29 0.1
3 -0.43
30 0.1
31 0.36
37 0.15
38 0.15
39 0.45
4 -0.53
43 0.37
44 0.37
5 -0.57
6 -0.43
7 -0.57
8 -0.57
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 4 donor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
6 1 10 14 16 17 18 rings
6 17 18 20 21 23 24 rings
7 1 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00E5ABE900000001

> <PUBCHEM_MMFF94_ENERGY>
100.5181

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.387

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17916572271378304698
11135609 127 18339632435152584125
11578080 2 17905892474414045916
12107698 1 18113891650892097845
12166972 35 18342737416331774193
12236239 1 18272930505632338546
13134695 92 17894916217506513516
13140716 1 18057871631687173002
133893 2 17971787511894988961
13583140 156 17822300144644600475
13836976 161 18343581871706667391
14787075 74 17561069341416910939
14840074 17 18408042927461381624
14863182 85 17632864122206150391
14955137 171 18409736157940159742
15849732 13 18412539929749492406
1601671 61 18340486656090065532
16945 1 17986933220506564602
17349148 13 18342458127841635555
17980427 23 18341902848304640257
17980427 26 16879891166071635400
1813 80 18336549313794051054
18681886 176 18271804657259776770
20691752 17 18049748238308065138
20715895 44 17840309922439782553
20739085 24 18408882936811562452
21304303 282 17112687653818389716
21709351 56 18410848850864603205
21860390 5 17604429720946766773
22149856 69 17559975345730423011
23419403 2 17051011162968872384
23558518 356 17469609963433617276
23559900 14 18412255156459607115
3380486 145 17976837388644846616
34934 24 17274251748161359243
392239 28 17417799660735302027
394222 165 18267312099813982553
4409770 3 16107004418250572054
46194498 28 18260825999855955381
474 4 18337675329480595621
5104073 3 17559678343987956275
7495541 125 17894355496672572467
81228 2 17394187429801854320

> <PUBCHEM_SHAPE_MULTIPOLES>
514.33
8.86
3.57
1.85
11.48
1.91
-0.23
-1.66
-1.47
-3.52
2.26
-0.47
0.92
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1121.142

> <PUBCHEM_SHAPE_VOLUME>
275.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$