53299659
  -OEChem-04192423493D

 35 38  0     1  0  0  0  0  0999 V2000
    0.0318    1.6218    0.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.6027    0.3705 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0798   -1.7045    0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -1.1499   -0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.5082    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -2.8515    0.1898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    1.6736    0.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    0.6937    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -1.1248    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2972    0.6497   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.4680    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.4712   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.3657   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    0.8932    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.0239    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    1.0233    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100   -1.1493   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776    0.3253   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    0.8526    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.7314   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0764    0.5688   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245   -0.4145   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    1.0215   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.0767   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    1.3847    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -1.7466    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    0.1720   -2.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    1.1096    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -2.2297   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    0.1035   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    1.0404    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    2.8122    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1584    0.5367   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -0.8988   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772    1.5269   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299659

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.14
11 0.19
12 0.44
13 -0.15
14 -0.15
15 0.44
16 0.77
17 -0.14
18 -0.15
19 -0.15
2 -0.49
20 -0.14
21 -0.15
22 -0.15
23 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.62
5 -0.17
6 -0.06
7 -0.66
8 0.51
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 4 acceptor
1 7 acceptor
1 7 donor
5 2 3 5 6 9 rings
6 10 13 14 18 19 21 rings
6 12 15 17 20 22 23 rings
6 4 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
032D49CB00000001

> <PUBCHEM_MMFF94_ENERGY>
121.392

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.692

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17604148220469199080
10763959 59 17748824098723291092
10835480 77 18270114755766196936
10906281 52 18129962129669755604
11089746 13 17846778525085680776
11578080 2 16915079958151203330
11796584 16 14405179565011847885
12236239 1 17846780685343486569
12403259 415 18114457877594108909
12788726 201 17846224293499347376
12969540 114 18260254248907889487
13533116 47 17988363672655548634
13583140 156 17095242531769716289
13862211 1 18339920416191851394
14790565 3 18339932506377642457
15099037 51 18410856559829765142
15183329 4 18413388726682070630
15196674 1 18411140281332912450
17349148 13 18131352986072054976
17834072 8 18409452479660771356
19489759 90 14908184136086768185
200 152 17418093221622706680
20645477 56 18187080680458407948
21033648 144 18340194306124832212
21033648 29 18114165437502990773
21033650 10 16986625037873681928
21236236 1 18338517551467466763
21521239 73 18059846268903285391
221357 26 18342170042525692869
22224240 67 18259992561647254395
23198884 109 17418376895991931573
23402539 116 18131913745608206737
23402655 69 18272649069051812070
23536379 177 16702303433884462157
23559900 14 18270680978489699784
23569943 247 17628931027412122558
2838139 119 18410007728131598165
293599 30 18407760339227921402
29717793 49 17561089094736344244
3004659 81 18335422349189005966
314173 85 8718830920292977131
335352 9 18411140230294458606
340366 18 17968103074431711292
34797466 226 15410610428122056392
34934 24 18410571821247673778
350125 39 18265340693120204419
3545911 37 18408044022245135588
3759504 43 17676489470826006131
495365 180 17489013955719952536
5104073 3 18335980978115236530
542803 24 17917993866935225249
59755656 520 18410573998727774431
9996256 80 18339644542185096339

> <PUBCHEM_SHAPE_MULTIPOLES>
437.57
14.35
2.03
0.9
0.79
1.14
-0.16
-4.7
-2.28
-0.77
0.23
1.22
-0.13
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.048

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$