5349071
  -OEChem-05231317243D

 49 51  0     1  0  0  0  0  0999 V2000
    2.5299    2.6882   -2.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194    1.9915   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    2.2374    3.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    1.6136   -2.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285   -4.9181   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752    0.8249    0.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    0.5792    0.4010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1730    1.3460   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.8737    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    0.3130    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    1.6034   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    1.9177   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    1.4658   -1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897    0.8194    3.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -1.6167   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -1.4896    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.9759   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -2.8488    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -3.5920   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    1.3946   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4721    0.9115   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    0.8046   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -5.6183   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    0.8161    1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    0.6948   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661    0.7146    1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    0.5934   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0069    0.6034    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    1.0409    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    0.6298    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -0.7807    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.4211    3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.5313    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -1.1642   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.9234    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -3.4937   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -3.3230    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    1.7521    0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    2.7746   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    2.5852    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.5775   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -6.6592   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -5.6276   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -5.2295   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    0.8777    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027    0.6869   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045    0.7168    2.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0526    0.5068   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113    0.5231    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5349071

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.53
10 0.3
11 0.62
12 0.09
13 0.54
14 0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.14
21 -0.18
22 0.03
23 0.28
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.68
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.57
40 0.4
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
6 -0.66
7 0.58
8 -0.12
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 6 7 8 11 12 rings
6 22 24 25 26 27 28 rings
6 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00519ECF00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1879

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
11070050 100 18201996650942728105
11421498 54 18200884976173889329
114674 6 18042415621174779211
11488393 25 18117284644669341714
11578080 2 17983576592439443056
12035758 1 18337379449716558450
12422481 6 18115850967247344835
12778500 126 17701552697200971473
12788726 201 17616538796979828943
13533116 47 18199752458534202785
13540713 5 17464254208130836756
13692114 37 18197486536420402155
14863182 85 18409735049353145085
15142526 21 17558807702155073321
15324884 4 17538801895267833900
17138139 8 17840844581411788895
18681886 176 18188777265813988484
1979834 28 18334860494141171321
20028762 73 18411974771724750935
20775530 9 17541956290827473919
21197605 99 17825970366583566299
21315764 371 18129651028404009833
23559900 14 18046625599810523269
239999 70 17749122075275283341
244849 19 17273703267973675360
25222932 49 16589449672674724633
255183 313 18119496991319154306
3737641 26 17906748998462560839
427121 178 18272646865839227096
465052 167 17530963566371426016
563151 248 17846203454608151278
59554788 248 17970319599742232852
6287921 2 18339083666669113551
6823239 73 17823715083165807275
7288768 16 17485333962567625272

> <PUBCHEM_SHAPE_MULTIPOLES>
541.9
9.46
4.96
2.45
18.33
10.54
1.13
-6.07
3.48
-5.63
-1.96
-1.67
-1.91
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.714

> <PUBCHEM_SHAPE_VOLUME>
295.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$