65434405
  -OEChem-04192419073D

 35 36  0     0  0  0  0  0  0999 V2000
    1.9494   -2.2111    1.2793 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    2.0340   -0.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    1.0977    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    1.6271    1.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -0.8026   -0.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -0.8537   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.0937    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    0.0628    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    0.1139    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    0.1366    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.8644   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.8722   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -1.2832    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804   -0.9556   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -1.9230   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.6331   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.5145    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910    1.0705    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -0.5562    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7384    1.4720    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    2.9538   -1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    0.9289    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.5434   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -2.6331   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -1.0272   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -2.7178   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.3293   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -2.4406    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574   -0.7375    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9484    2.5126    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180    1.4093   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219    0.8264    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    3.8249   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    2.5377   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    3.3146   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65434405

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.54
11 0.08
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.42
19 -0.15
2 -0.36
20 0.06
21 0.28
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.55
6 0.12
7 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 8 9 12 14 15 rings
6 7 11 13 16 17 19 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>
03E6732500000007

> <PUBCHEM_MMFF94_ENERGY>
74.7787

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272363191955461415
10906281 52 18188500189732471564
11370993 144 17385727950588129641
11552529 35 17970357116429821995
11578080 2 18126533852393946504
11796584 16 17060345102599589902
12107183 9 17980478962565787907
12236239 1 18413669115301204058
12616971 3 18333729117776421290
12670546 56 18342448270490731821
13167823 11 18411697720463803263
13583140 156 17895481315365517577
13590594 115 18187363173965535588
13760787 19 18412823586163751747
14739800 52 17915728985147542512
15375358 24 15913325792846214198
16752209 62 17774711061018072175
17818456 19 18059016064414515880
18186145 218 17240477039751519794
19078846 21 18202556285292133768
19422 9 18339919415221904382
19489759 90 16845567587539546435
20511986 3 18270666645418883288
20612939 158 18187642548512652492
21033648 29 16370994231069584445
21503847 285 18186240623694917940
21709351 56 18334569148976050502
2255824 54 18260822731211983634
23402539 116 17632566142186773749
23559900 14 17632029545878595622
23598291 2 18339920514727932876
2838139 119 17970334937883402301
300161 21 18342729711081258851
3004659 81 18343303656678511166
312423 11 18338799021552708599
38570 142 18045814357555478372
4214541 1 18273210906893572631
474 4 18042121136546618564
5104073 3 18410287042813476186
5385378 56 17416980422173680103
543358 83 18409168818471873318
559249 180 18201715128637539423
573450 72 18201993339602394855
6034566 193 16883311850210510308
633830 44 18261675969013963622
8272917 22 18335422318386185370
84936 182 18052258685474195016
9981440 41 17402319872893573688

> <PUBCHEM_SHAPE_MULTIPOLES>
402.31
11.89
2.42
1.22
3.93
0.7
0
2.98
-0.36
-0.69
0.55
0.32
0.08
-3.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.524

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$