13266972
  -OEChem-04262405513D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.8802    1.2043    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -2.4283   -1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.8709    2.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726   -0.8850    1.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.3488   -1.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -0.2196    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.0403   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.9655   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -0.3966   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -1.3324   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.2873    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    0.8292    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0490    0.1727    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.7063   -1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -0.7736   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    0.8353   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    1.1022   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941    1.7002    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.0975   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    1.3342   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652    2.4861    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -1.0739    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837   -0.0316    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.9215   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -1.7321   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    1.1441    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    1.6189   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    2.6757    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717   -0.1872   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    2.0115    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    2.5418    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    3.2925    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    2.6180    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13266972

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.48
11 0.63
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.55
5 -0.63
6 0.12
7 0.18
8 0.45
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 4 5 6 7 8 11 rings
6 6 7 13 14 16 17 rings
6 9 12 15 18 19 20 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>
4

> <PUBCHEM_CONFORMER_ID>
00CA701C00000007

> <PUBCHEM_MMFF94_ENERGY>
67.8454

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.631

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18130786707566835161
11370993 70 16950284001074121881
11640471 11 18187651284175516796
12119455 92 16298382482886361646
12236239 1 18261105270675653183
12390115 104 16663766810653195780
12403814 3 17894907413208685325
12592029 89 16805313384267014946
13583140 156 17458633353858867921
13965767 371 17832434089704348545
13994607 96 18043273381371359080
14341114 328 18259992556956602593
14739800 52 18198603593226804200
14787075 74 18042129924150089243
14790565 3 17914908547762960313
15342168 16 17240491342029591118
15775835 57 18333452023429079756
16945 1 18272092724747555311
17357779 13 15339123441869026714
1813 80 17682106678686505874
18186145 218 17894349964812892862
192875 21 18113901546217211748
19765921 60 18187083949097266891
204376 136 17458068178769379146
20715895 44 17468461630902882829
21524375 3 18260831492391158686
21756936 100 17969237770758519524
221357 26 14836121027505868513
22854114 59 16588024610482732487
23175994 123 15482674610454959779
23184049 59 16732701653712061166
23366157 5 17978796714265826271
23402539 116 18060409222945646556
23419403 2 17762924433727671817
23557571 272 17703223043914693322
23559900 14 17918280827170476084
296302 2 17748827397695458373
298252 57 18342177773514168391
3323516 105 15410888557060416621
3472631 163 18412263969068308708
350125 39 17911808972199898247
4028521 119 18131354089694202621
404807 14 16619569333566956854
4340502 62 17458352918638445459
465052 167 11023813029514950349
474 4 17967253104761901742
59755656 520 17822012029822867554
633830 44 18114750343054454791
77492 1 18261101967951446959
8272917 22 17604426276350891531

> <PUBCHEM_SHAPE_MULTIPOLES>
404.6
8.81
2
1.49
1.07
0.12
0.21
3.43
-2.28
-1.19
0.44
0.98
-0.24
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.867

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$