236666
  -OEChem-07012622353D

 49 52  0     1  0  0  0  0  0999 V2000
   -5.1950   -1.0970   -0.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -0.0561   -0.5669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.7103   -0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6345    0.7888    0.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8002   -0.5592    0.0311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1927   -0.4561   -0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6668   -0.4156    0.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0222   -1.7752   -0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724   -1.7823    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -0.2950   -0.6894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0334    1.8330   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637    2.1050   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.9418   -0.1399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3990    1.2048   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    2.1553    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -0.7027    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -0.5942    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -1.5284   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    1.0509    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -1.4031   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472   -0.1251   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    0.6870   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    0.7703    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.3866   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.7684   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   -2.7071   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -2.0037    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -2.6208   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -0.4748   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    2.7133   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    2.1531    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    2.9547    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    2.2366   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    0.9725   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142    1.3735    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    1.6588   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    3.0787   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    2.2110    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978   -0.7305    2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.1169    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.6332    1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.5350    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.1614    2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -1.5752    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -2.5109   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.1007    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    1.9627   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -2.0261   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -2.2400   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 48  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
236666

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.28
18 -0.29
19 0.06
2 -0.57
20 -0.14
21 0.49
45 0.15
48 0.4
49 0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
00039C7A00000001

> <PUBCHEM_MMFF94_ENERGY>
71.58

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.614

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17748823038224492993
10498660 4 18334850567949634333
10967382 1 18411697694656627878
11132069 177 18340480149320126704
11471102 20 18412543232373666660
11578080 2 16699757132426902003
12011746 2 18408317783423633741
12236239 1 17822008692685616630
12403259 226 18341324591699503821
12403259 415 18201992231838351929
12788726 201 18195522597667066889
13140716 1 17905884030444979977
13221675 6 18408039632382318786
13224815 77 18113897160733199545
13288520 33 18272091590881418676
13862211 1 18411415103516187766
14790565 3 17620199728192636385
15099037 51 18411699872231453359
15196674 1 18411418380016851157
15375358 24 18412260631994322046
15536298 74 18343297093636335728
15788980 27 18410013230311420510
15848702 151 17775013349121033886
1601671 61 18410291372219734988
16752209 62 18339070502293528153
16945 1 18266463298222608889
17349148 13 17489869349542916599
17804303 29 18412545422617408373
1813 80 13901914410366744536
18186145 218 18114453488263866357
19591789 44 18338796710765481150
19862831 5 18335139778083141724
200 152 17989204841256515789
20645477 70 18337666524475956949
20871999 31 18409165485044521237
21029758 11 18343581832619529265
21033648 29 17703493437912593873
21267235 1 18411989073833425310
21279426 13 18266741268500543414
21452121 103 18200580515027920120
221357 26 18413102862359774197
221490 88 18265338484968710106
23175994 123 17132120147375241504
23402539 116 18341608196821283332
23402655 69 18412263909170316140
23493267 7 18040999531253423547
23557571 272 18272377451515545804
23559900 14 18272361010001480704
2748010 2 18409440388769040493
2871803 45 18261107474157458236
296302 2 16515682221832881455
3004659 81 18261676961858550566
335352 9 18339923701588541212
34934 24 18410287013123062286
350125 39 18411703171526361953
3545911 37 18411982472436893415
4214541 1 18412262822359168765
4340502 62 16298675992408987065
474 4 17386294310809179948
4921388 177 16298680459433301361
4990 188 18343022168663846454
5104073 3 18411135805539037000
59755656 520 17022624178539054034
633830 44 17749669688100651916
69090 78 18343299283943101791
7364860 26 18199463436482762640
9709674 26 18337389469394958211

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.61
2.08
1.01
1.71
0.46
0.45
-0.79
-1.86
-0.28
-0.09
-0.06
-0.21
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
901.483

> <PUBCHEM_SHAPE_VOLUME>
230.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
