4478715
  -OEChem-05251318593D

 37 39  0     0  0  0  0  0  0999 V2000
    4.3540   -1.5645    1.9818 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -2.0189   -0.4719 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    1.7012    0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    3.8288    0.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    3.3527    0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.4772   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -0.2954   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.3595    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -0.1739   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    1.8611    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.3541    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948   -1.7862   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    2.4192    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633   -0.5630    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.4021   -1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841   -0.7810    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927   -0.6147   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -1.1874    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.0264   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -1.4193   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976   -1.4686    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   -1.3022   -1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    2.6873    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -1.7292    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994   -2.0855   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -2.2032    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -2.2839   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.3897    1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.1022   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -0.5857    2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754   -0.2886   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479   -1.2071   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -1.8012    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -1.5053   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    4.3463    0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214    4.1957    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -2.2646    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 23  3  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 34  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4478715

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 0.07
12 0.14
13 0.41
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 -0.15
23 0.48
24 -0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
37 0.15
4 -0.9
5 -0.56
7 -0.14
8 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
6 11 16 17 21 22 24 rings
6 3 6 7 8 10 13 rings
6 9 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
004456FB00000002

> <PUBCHEM_MMFF94_ENERGY>
83.5159

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411703175034930093
11543360 7 15936415567331969903
11578080 2 17459448019309084756
11796584 16 17603581924546480435
12236239 1 17822578214139772838
12363563 72 18410579487358128143
12553582 1 18411987953021248759
12633257 1 18340779225416272727
12644460 14 18269562808605890617
12788726 201 18335427828976776490
12892183 10 15841836642283705699
12895836 83 10591178306450785890
13083527 12 18340475751274063728
13140716 1 18267307710484526227
13540713 5 18269293351322909201
13782708 43 17895477055206970251
13862211 1 18412262839671419991
14178342 30 17916035550958523337
14739800 52 16486127473579438961
15188451 53 17203600524169747903
15324884 4 17486761992745294620
16752209 62 18261105223531415091
17349148 13 17988648531718614807
1813 80 18272941522144220999
18222031 100 18342735230315006063
200 152 18040153994022051227
20028762 73 18059573650440108095
20369508 70 18334010627060278746
20645477 70 18338512070914558823
20739085 24 18267889305275990921
21033648 29 17417232239567535418
22182313 1 18262501698036294077
23402539 116 18341612568660517575
23419403 2 18044062783945220996
23557571 272 17984984791507875620
23559900 14 17531247317881003607
25147074 1 18340787991048982505
2748010 2 18411128152314211261
3004659 81 17967534566648469446
312423 11 18338809982488758281
314173 85 18343021077752825995
335352 9 18411420571389429053
34797466 226 16298953203142601087
465052 167 18339091479125266095
5104073 3 18413387618269694881
59755656 215 18266181815300061940
7970288 3 18411984658850593167
8863177 126 17898022463063680267
9841814 1 18409447020446153768

> <PUBCHEM_SHAPE_MULTIPOLES>
464.42
10.59
3.21
1.26
4.63
3.87
-0.07
-9.53
-0.25
-1.73
-0.21
-0.29
-0.68
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1034.623

> <PUBCHEM_SHAPE_VOLUME>
248.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$