53016078
  -OEChem-04192402453D

 34 36  0     0  0  0  0  0  0999 V2000
    0.9107    2.6980    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    0.7787   -1.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.5809    0.5625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942    0.0098    0.2867 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -0.6176   -0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.3987    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -0.6862   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.4795   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.1450    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981    1.7016    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    0.3170    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867    0.4390   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747   -1.8692   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -0.4509    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.1501   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.5929    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -0.0029   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.7458    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896   -0.8679    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -1.9599   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9544   -0.6150    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    2.3707    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    1.1637    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741   -2.7292   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -0.2254    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    0.5005   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -0.8266    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3334    0.2281   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2831   -1.0974    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -0.9410    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -2.8831   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4155    0.1107   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   -0.4521    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2124   -1.6240   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  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 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53016078

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
7
6
5
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.63
11 -0.15
12 0.63
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 0.37
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
4 -0.55
5 -0.63
6 0.12
7 0.18
8 0.45
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 3 5 6 7 8 10 rings
6 6 7 11 13 19 20 rings
6 9 14 15 16 17 18 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>
9

> <PUBCHEM_CONFORMER_ID>
0328F60E00000002

> <PUBCHEM_MMFF94_ENERGY>
54.9887

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261383495438430440
10354089 29 17632296787423110418
10688039 33 18408322159816661604
11545043 162 17749113322527332985
11796584 16 17530684316124426114
12107183 9 16911743734508353259
12166972 35 17846214488294693249
12236239 1 17131828785156877453
12516196 113 18412825780691313688
12596602 18 16917061191883687122
12616971 3 17632292406667407525
12633257 1 18201721773083561871
12788726 201 14562796730360294269
13402501 40 18113621174804490307
13533116 47 18273215313218743299
13544592 145 18040716987183322779
13544653 18 18409733941161957188
13685833 64 18333735719325927659
13911852 28 18198343957583903406
13914758 101 18272089358543091993
14252887 29 18202004287975062470
14341114 176 18272091599455509289
14341114 328 16845575313858989023
14386348 63 18040716965270798603
14617045 38 17240201015320696243
14739800 52 15553302895643910240
14790565 3 17400083462332902684
15183329 4 15430036539447845559
15475509 84 17560522807182404224
15527383 91 18273494580920010088
17844677 252 17385726893773402637
17980427 23 13613939137454743009
1813 80 18130238072955559764
19141452 34 18409448128616839911
200 152 18202279195725036425
20028762 73 18060133258365550263
20374829 77 17385724699018493291
20567600 75 18334009467482152949
20645477 70 18409446990223315310
21033648 29 18336248112054194337
21267235 1 18272090453733417662
21623969 137 18410573977073661270
2215653 11 18113330917109814735
22224240 67 18201710791653896418
2297311 6 17022621970988563005
23402539 116 17775001285248936989
23557571 272 17604139346908432748
23559900 14 17458911551933683629
23622692 88 17918275367586567230
239999 70 17967533484975639186
26918003 58 18412547630504632483
2838139 119 10591757637156052034
29717793 49 14129054794770762394
3004659 81 16081092580032394862
314173 85 17748831804179066373
3411729 13 16661779967108627076
345986 75 17845366657444868274
34797466 226 17022911171962664454
4325135 7 17458349667517026940
4340502 62 13758075182345085532
465052 167 18343304760448455942
5104073 3 18199741441642428272
59755656 215 17530960272680201395
59755656 520 13398623931418805308
67856867 119 17417241173584820481
7495541 125 17822012034128020652
8863177 126 18115599278064595563

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
15.16
1.68
1.13
9.8
0.5
0.08
-6.67
-2.32
-2.27
-0.12
0.91
0.02
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.297

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$