1830852
  -OEChem-05042416463D

 48 49  0     0  0  0  0  0  0999 V2000
    2.2890    1.1254    0.0718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    2.4787   -1.6115 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -2.5842    0.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    1.9679    0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -3.6677   -0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -0.0998    0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928   -0.6269    0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.1772   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    1.2772   -0.5021 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.2703    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -1.3942   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.1682   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.0460    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -2.4240    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -2.6365   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    0.5860    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    1.2569   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -3.7853    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    2.5762    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932    0.7431    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.3895    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -3.7976   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1210    4.0806    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619   -0.2541    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776    2.0795    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8150    0.0849    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306    2.4186    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1993    1.4211    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -3.3430    0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.2568    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -2.6069   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.5918    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -4.6801    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -3.7685    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    2.0523   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710    2.2892   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    2.2336    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -2.8995   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -3.8057   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -4.6775   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    4.5785    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5194    4.3797    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    4.4344   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.3016    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    2.8924    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5693   -0.6916    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305    3.4596   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2527    1.6854    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1830852

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.18
11 -0.09
12 0.1
13 -0.05
14 0.18
15 0.81
16 0.81
17 0.5
18 0.28
19 0.28
2 -0.38
20 0.09
21 0.54
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.43
32 0.37
35 0.37
4 -0.43
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.57
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 11 12 13 rings
6 20 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14

> <PUBCHEM_CONFORMER_ID>
001BEFC400000001

> <PUBCHEM_MMFF94_ENERGY>
80.749

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18339642347668116474
10165383 225 18411136970435944800
10411042 1 17619068335655696270
10493431 412 18410292532008383727
10595046 47 18343300328485187993
10835480 77 18264201427465612405
10906281 52 17823440252350977549
11578080 2 17416383563348034114
12236239 1 18059573543223050101
12596602 18 17988926622619493769
12925494 130 18054501689258493368
13402501 40 18261395499180802451
1361 2 18407762525503568145
14790565 3 18339927021667157128
15400415 2 18411981351867400833
15475509 35 16444177622578692706
16992610 120 18189630487865830396
19427546 62 18410576188913000018
20642791 13 18193272125251379374
20642791 178 17898578841368874844
21197605 99 18410580595919354043
21236236 1 18268989972049470358
21521721 280 18412832378230553273
22224240 67 18410007749701256609
23559900 14 18409726262594466585
239999 70 18128257774883069231
335352 9 18338801109519290006
34797466 226 17917718976349341885
350125 39 18264489490763295262
4073 2 18260271879943779563
4340502 62 18411981347445521292
5104073 3 18189624843745195905
5171179 24 17269746197964605305
5486654 2 18411705378511583908
6004065 56 18336262427528195741
621550 34 18261388880414803036
6327066 14 18411135874306018100
7399639 24 18042398054220286653

> <PUBCHEM_SHAPE_MULTIPOLES>
544.62
16.96
4.78
0.83
9.81
2.75
-0.21
-16.24
3.41
-3.93
-0.46
0.12
-0.16
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.849

> <PUBCHEM_SHAPE_VOLUME>
314.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$