10023982
  -OEChem-04192422013D

 54 56  0     1  0  0  0  0  0999 V2000
    0.7093    1.9624   -1.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.1444   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    0.8085    0.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517    1.7038    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -0.2930   -1.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -4.5913   -0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -2.2663   -0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -2.1190    0.4633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1507   -2.2387    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546   -0.9814    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -0.8614    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.1320    1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    0.5575    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.4423    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    1.3178   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.0366    1.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.0389   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    1.5994    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    1.4047   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.7306    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.0362   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -3.4952   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.8512    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.1973    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -3.3627   -2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    1.2375   -2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    3.5153   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -0.1727    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9413    1.1527    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -3.0014    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -3.0287    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.5889    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -0.3690    2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -1.2834    3.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.4375   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.5661    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -2.0545   -0.5905 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    2.5018    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421    2.7552    1.1975 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -2.6599   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -3.0025   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -4.3358   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    0.3766   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.9050   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    1.9035   -3.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252    3.9695   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    4.0473   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    3.6058    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    0.0276    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -1.1758    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -0.1160   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    0.0631    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4621    1.4218    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    1.5643    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  ISO  2  37   2  39   2
M  END
> <PUBCHEM_COMPOUND_CID>
10023982

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.14
11 -0.14
12 -0.14
13 0.03
14 -0.03
15 0.08
16 -0.15
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.54
22 0.57
23 -0.15
24 0.09
25 0.06
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.36
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
5 -0.57
6 -0.57
7 -0.73
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 12 13 15 16 19 20 rings
7 11 14 17 18 21 23 24 rings
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0098F42E00000001

> <PUBCHEM_MMFF94_ENERGY>
135.0009

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 18408881841304511478
11370993 70 18201434805254967158
11488393 25 17975680706796947090
12236239 1 18334853922372093513
12422481 6 17978480093545066978
12788726 201 17687174705334945218
13140716 1 17458904972281527232
133893 2 17912952511727615683
13583140 156 17200226247580112672
14955137 171 17895204280810224945
1813 80 17834394519189692707
18681886 176 18339631330691588600
20691752 17 17897167922720252259
20775438 99 16331558288235343431
21033648 144 18114175393184331445
22149856 69 18270420317351397505
22182313 1 17972031432305066997
23366157 5 18265894649264739419
23419403 2 17614052526290317811
23559900 14 18202283606809735544
23598288 3 18046630285176952626
38695281 34 18341609296164554143
4017518 198 17989208141005502574
404807 14 16908647467495637542
474 4 18259701181901088977
5081480 168 17910957937763491365
5265222 85 18271532009052905828
59755656 215 18268993089847353405
6287921 2 18198617731747120559

> <PUBCHEM_SHAPE_MULTIPOLES>
556.61
8.89
3.95
2
5.69
3.73
-0.16
-6.51
0.5
-2.37
-1.91
-0.56
0.54
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.06

> <PUBCHEM_SHAPE_VOLUME>
305.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$