11259
  -OEChem-04182419153D

 42 43  0     0  0  0  0  0  0999 V2000
    1.2486   -2.2502   -0.1979 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -0.9290    1.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -2.7598    1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.0768   -1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -0.6516   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -1.6415   -0.4846 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    1.8871    1.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.0259    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    1.4934    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.3907    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    2.1734   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    0.2924   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    1.8041   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.0548    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.7674   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -0.0327    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.3679   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779    1.1374    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    1.5547   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.8021   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    2.8037   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3233   -0.4174    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    1.7416    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.9065    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -0.0890    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069   -1.4772    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    1.8869   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    3.2607   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.0685   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145   -0.1129   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054    2.2269   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    2.2526   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -0.7602   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -1.7445   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.3505    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -0.9348   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848    1.1136   -2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    3.6737   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    2.7326    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    2.9854   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    2.7389    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.5690    2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11259

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
14 0.87
15 -0.01
16 -0.15
17 -0.15
18 0.1
19 -0.14
2 -0.57
20 -0.15
21 0.14
3 -0.65
33 0.37
34 0.42
35 0.15
36 0.15
37 0.15
4 -0.65
41 0.4
42 0.4
5 -0.73
6 -0.79
7 -0.9
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
6 15 16 17 18 19 20 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00002BFB00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3783

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410298025071452337
10670039 82 18261122854620442956
10928967 22 12463567379196815341
12363563 72 9727363424005642692
12596602 18 16588589836748221905
12633257 1 15068900940361494972
12670546 177 17346880078611729983
12769317 202 18342737425069681112
12788726 201 16591988513242102539
13965767 371 17530957008246216732
14211702 104 10518824897073602493
14251758 9 8862674525287607951
14251764 38 18190173486793918637
14252887 29 11097850817870874814
14341114 328 16009033950960024732
14420673 8 10087378732819037069
14468879 13 18334863852441587331
14848178 96 18408889503479084373
14957384 54 18116431638631890104
17868525 174 17537709997983882811
17959699 21 18191583048264023381
18186145 218 17917436401860710971
21304303 282 17341776223214686774
22749437 52 18334016051720232581
235170 7 17275106119945962637
23557571 272 18041860492372569491
23559900 14 18117836599675361995
238 59 17775011188973867310
2838139 119 18337104670061099084
341906 21 17531252768247210837
43658 37 18343295985455424715
474 4 18113900455210622263
495365 180 18341325613321283194
5281201 14 18198348355761945687
5895379 119 17769374924650028512
67856867 119 18262509300143998211
7097593 13 7997096056272562483
7808743 9 18120097440437292772
960060 61 14333406770313319865
9981440 41 18114464556125803891

> <PUBCHEM_SHAPE_MULTIPOLES>
403.47
10.99
3.06
1.51
9.44
0.65
0.16
-8.22
-2.11
-2.24
-0.27
-0.84
-0.09
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.766

> <PUBCHEM_SHAPE_VOLUME>
234.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$