10255241
  -OEChem-04242402473D

 73 74  0     1  0  0  0  0  0999 V2000
    2.2163    1.8874   -0.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602   -1.4904   -0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -2.6948   -2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -1.2653    1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -1.3143   -2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3512   -1.5205   -0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -1.4886   -0.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    2.6909   -0.8037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0464    2.7004   -0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6712    3.4866    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    3.5158    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    4.3116    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    1.7884   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    1.7903   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    1.5847   -1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    0.7205   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -0.7104   -1.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5026    5.6328    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    0.7319   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -1.3873   -1.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0575    2.1904   -2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -0.5793   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -1.5899    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.6986   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -3.0400    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -1.5468   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -3.5799    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -2.4732    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -3.4144    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -2.6932    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -1.6466    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4826   -4.3521    2.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448   -0.5356    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    0.7923    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    1.9105    2.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    3.2868    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    3.3899   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    3.3921   -1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    4.1109    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    2.8126    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    2.8455    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    4.1634    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    2.4090   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.3108   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2726    1.2674    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660    0.6900    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.2224   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.7307   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    6.1768    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    6.1984    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    1.0770    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -0.8384   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    2.6502   -2.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    1.4229   -3.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    2.9538   -2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.9400   -1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.5799    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -3.2142   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -3.6042    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -3.1421   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -2.8270    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348   -3.8420    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -2.3120   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8386   -2.6363    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -3.7219    2.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -5.2232    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -4.7152    3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1601   -0.6292    3.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369    0.9004    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    1.8450    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1407    3.8488    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 58  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6 26  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
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 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 25 60  1  0  0  0  0
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 27 29  2  0  0  0  0
 27 32  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  2  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 34 35  2  0  0  0  0
 34 69  1  0  0  0  0
 35 36  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10255241

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
15
4
17
6
13
10
7
9
14
12
2
11
5
8
3
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.56
10 0.14
11 0.14
12 -0.28
13 0.14
14 -0.29
15 -0.28
16 0.14
17 0.28
18 -0.3
19 -0.29
2 -0.43
20 0.58
21 0.14
22 -0.14
23 0.49
24 0.71
25 0.2
26 0.62
27 -0.28
28 -0.14
29 -0.15
3 -0.68
30 -0.15
31 -0.14
32 0.14
33 -0.15
34 -0.15
35 -0.29
36 0.14
4 -0.57
45 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
56 0.15
57 0.37
58 0.4
6 -0.57
61 0.15
62 0.15
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.73
70 0.15
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 acceptor
1 3 donor
1 36 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
26

> <PUBCHEM_CONFORMER_ID>
009C7B8900000001

> <PUBCHEM_MMFF94_ENERGY>
64.0027

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17986693617841698356
10675989 125 18125719234805659760
10838868 217 17979638931989086433
12107183 9 18272378538158778065
12422481 6 18412269398149082973
13512321 179 17843982342647305825
14004852 214 17482286907052933737
14784336 7 17553189309812482151
14904385 45 17825381882379917083
15684973 49 17489581291073224607
15776043 110 18340780298798712577
16112460 7 18197499726175174392
21591340 35 18054503888323238880
22122407 14 18340780320458522683
392239 28 18186237316517755459
4435113 14 17314247698654540395
463206 1 17977644439265116156
513202 73 17894631427279514509
86090 222 17603305989892667018

> <PUBCHEM_SHAPE_MULTIPOLES>
700.67
15.71
6.87
2.28
16.96
4.63
0.06
-5.67
-9.16
-8.7
-3.26
2.36
-0.25
-4.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1421.389

> <PUBCHEM_SHAPE_VOLUME>
402.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$