66257
  -OEChem-05102418303D

 62 65  0     1  0  0  0  0  0999 V2000
    2.0973    0.3947   -1.2285 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864    0.3944   -1.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -2.6171    0.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -2.2043   -0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    0.5135   -0.7057 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    1.0647   -1.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548    1.3075    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.5864    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1369    0.7394    0.4825 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3025    0.5449    0.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0932   -0.3309   -0.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2945   -0.0207   -0.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1525   -1.4155   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    1.5948    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -1.6453   -0.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6120   -0.4942    0.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4926    1.2122    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.9091    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -1.3922    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516    1.7668    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.9120    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -1.0027   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -1.3047    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -1.2245   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343    1.4064   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -0.4465    0.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4190   -0.7371   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    0.6130   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596   -1.5388    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811    1.1055   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9374    1.4820   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    1.2368   -0.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.0460    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.9046   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -2.3837   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    2.6653    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    1.3674    2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -2.0944   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    1.0234    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294    2.0576    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675    2.4708    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    2.5093    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -0.9987    2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -2.4416    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -1.3813    2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.3229    2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    2.7666    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -2.3798    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.1903    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.9914    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525   -2.2359   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    0.8961   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.1704    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041    2.4108    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    0.0000    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -1.3203   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0026   -1.9410   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8371   -1.1871    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5726   -2.3689    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674    0.5855   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2674    2.1908   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9128    1.9585   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 52  1  0  0  0  0
  3 15  1  0  0  0  0
  3 53  1  0  0  0  0
  4 22  2  0  0  0  0
  5 26  1  0  0  0  0
  5 30  1  0  0  0  0
  6 28  2  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66257

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
14
13
15
4
9
2
10
16
12
11
5
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
11 0.34
12 0.34
15 0.28
16 0.28
2 -0.68
20 0.14
21 -0.28
22 0.45
24 -0.29
25 -0.14
26 0.34
27 -0.14
28 0.54
3 -0.68
30 0.66
31 0.06
4 -0.57
5 -0.43
51 0.15
52 0.4
53 0.4
54 0.15
56 0.15
6 -0.57
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
5 8 9 12 14 17 rings
6 10 11 16 18 20 21 rings
6 16 21 24 25 27 28 rings
6 8 9 10 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000102D100000001

> <PUBCHEM_MMFF94_ENERGY>
106.0434

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.923

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530686490422239177
10554248 39 18042384868971706087
10693767 8 17346035559330000886
10906281 52 18129954382060424179
11578080 2 14563685225396189741
12011746 2 18272376390679845808
12107698 1 17418377969544319336
12236239 1 18113337517968165938
12403259 415 18339358668586452593
12596602 18 14923939029469207517
12788726 201 17775005631444429601
12838862 33 17917138477961155312
13224815 77 18412827997348164714
13533116 47 18114456760908075338
13782708 43 12391510897444204845
14849402 71 14346095147308982823
14931854 50 18271821116186423788
15183329 4 18272649022524713393
15439362 3 17900831758386214908
16994733 274 17167578280854139613
18222031 100 16988843874050110264
18608769 82 18264215883549992946
19377110 9 14201113492678530605
2026 5 15840170805596492388
21033648 29 18337665434018390136
21130935 74 13551185563994014473
21267235 1 17917723429924102250
21279426 13 18272086111014793321
21424621 283 17022901199666099301
21637258 2 14405185053689849188
22122407 14 16371022809597973164
221357 26 17917997161650031520
22149856 69 11891612348503248173
2215653 11 17917711305268426804
22393880 68 18271239525199594886
23559900 14 18272931660699122200
23569914 152 16909188418409901605
23569943 247 15625117329723662734
23576562 1 18128531759468373661
29717793 49 16917350329071419656
3004659 81 18343018899961898408
335352 9 18202281398626463158
34797466 226 15936415528703514530
350125 39 18341898484675577609
4058900 60 18335427824523735667
4073 2 17603309258737422947
4093350 32 16153703198849877312
4098825 35 17676482792325583006
4340502 62 17385723577858118739
5104073 3 18410569605034169283
542803 24 17458341953069986587
59755656 215 18201722833850566268

> <PUBCHEM_SHAPE_MULTIPOLES>
595.48
16.34
2.11
1.54
12.52
0.3
-0.18
-4.65
-7.47
0.09
0.45
-0.7
-0.27
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1289.015

> <PUBCHEM_SHAPE_VOLUME>
326.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$