126811653
  -OEChem-06192423273D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.3677   -2.4914   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    1.8216    0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.3652    0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.8767    0.4167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    0.1051    0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -0.6566    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.4572   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    0.1845    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.0178   -1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    1.6583    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288    1.8316   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -1.8099    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.4981    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.3306    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -1.1470   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    0.6403    1.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210    0.7816   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.2039   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    0.3919   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -1.7125    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263   -0.9942   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -0.8908   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -0.2125    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945    0.1006    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321    1.1086   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    1.4306   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.1196    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045    2.1933    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8740    1.5181   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7828    2.8916   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    0.6026    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -2.1439    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -2.6962   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057    0.8192    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    1.1337   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759   -1.8362   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.8956   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    1.6910    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    0.0790    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.3666   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039   -0.0270   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7790    0.9482   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126811653

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
21
32
3
11
7
9
34
26
29
15
23
14
33
28
6
24
20
12
31
22
8
10
19
17
4
27
2
16
13
25
35
30
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
12 0.3
13 0.3
14 0.69
15 0.3
16 0.3
17 0.62
18 -0.14
19 -0.3
2 -0.57
3 -0.73
31 0.37
4 -0.66
40 0.15
41 0.15
42 0.15
5 -0.66
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
078EFE0500000001

> <PUBCHEM_MMFF94_ENERGY>
29.1416

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335411340681775061
105312 117 18410013242880214535
10670039 82 18408886204997202044
10803635 8 14549020953375942413
11046707 91 11527946764075350315
11370993 144 13840805692535032193
11796584 16 12823302277366729229
12363563 72 10447924009961351639
12507557 5 14707209928952437279
12596602 18 14273738456038564916
12670543 26 18201165377867133350
12892183 10 15140957293280280177
13544653 18 9223232952966019259
13583140 156 15864063295793266959
13740256 8 10663814187395328014
14123255 352 18259700090821114013
14251752 14 18259985955887261006
14251764 30 15552738880918459687
14251764 75 17622730813251572073
14252887 29 11747206949323417728
14341114 328 15864073165190555629
14848160 23 11887670654656094196
14848178 5 12175627269634914396
15183329 4 18341615880723608062
15788980 27 13326854439660358771
1601671 61 18113337514089995324
17780758 139 11314026864317981493
17870717 6 14333404537373541549
18186145 218 17774995800243358555
18927931 339 9439409042457731217
193927 3 11239994594261496997
19784866 170 17675925378310706174
19784866 34 18408321068746859715
200 152 16128382583885748082
20281389 69 18113336431737078900
20374829 77 11959731560055823911
20612939 158 18267302040895430878
20645477 56 18334017206997662003
20645477 70 18059866030085094462
21637258 2 13901912159851302188
21709351 56 18271806860588659476
221357 26 17917987296104832425
22393880 68 17846489370280332902
231179 274 18334010601395794770
23402539 116 16774086167358702928
23402655 69 18059574655028703721
23403322 49 11312052154367006429
23559900 14 17845930849055359568
27216 239 18040435474042490753
2838139 119 18410570687049455004
293599 30 18410016524192640514
3009799 131 17847062182290600640
32948 21 18412268346219640476
4028521 119 18413103970171004217
5104073 3 18186800253596292467
559249 180 11312063123887423709
5718773 13 10447342325793907733
59755656 520 18059869371849128251
633830 44 18200032824834708327
7495541 125 10231750085702940618
76465 3 10375577210116213717

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
13.37
1.9
1.25
8.02
0.39
0.22
-7.03
3.72
-0.83
0
-0.7
-0.32
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.374

> <PUBCHEM_SHAPE_VOLUME>
209.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
