60750
  -OEChem-06282408403D

 29 30  0     1  0  0  0  0  0999 V2000
    0.3741   -1.9974   -1.0754 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.2753    0.3506 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.5879    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -0.8398   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.7224    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.9118    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.1141    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.3501    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.2528   -0.8345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.2991   -0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1982   -1.3521   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.5731    0.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4686   -0.5673    0.8391 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7793    1.9931   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0775   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.8479    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    1.5725   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.7757   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.2393   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.1341    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.1520    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    2.5196   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0030   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -1.3718   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.6337   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.7043    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    2.5008   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    2.1225   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    0.7415   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60750

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
4
12
11
7
2
9
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.28
11 0.68
12 0.28
13 0.58
14 0.28
15 -0.04
16 0.84
17 -0.14
18 0.49
2 -0.34
24 0.4
25 0.15
26 0.4
27 0.15
28 0.4
29 0.4
3 -0.56
4 -0.68
5 -0.68
6 -0.57
7 -0.47
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
1 9 donor
5 3 10 11 12 13 rings
6 7 8 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000ED4E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.7261

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18407758131799626905
107287 299 18202005472779264216
10871710 139 15886593740540686884
11132069 177 18187642565466057713
11543360 7 17774991423835383117
12423570 1 14976626462751420010
13134695 92 18048860915086195190
13764800 53 17603880983224250249
13897977 150 18409729569133260489
15219456 202 18410015459072445097
15490181 7 18340207509165354110
16945 1 18337682905612917338
18175812 5 18336270118928055294
18186145 218 18339079272901674077
20201158 50 18269275660267603735
20645477 70 18131350787085638517
21486144 27 18408882928073993477
21501502 16 18264775354758583051
21524375 3 18055630874714115808
21947302 44 18339073800643639233
22802520 49 18335994060126761403
23114952 82 18270696302400008860
23419403 2 16475501832190351446
23557571 272 18188782780445721785
23559900 14 18260830363052208150
2748010 2 18337685229089887044
3060560 45 18130222649374390278
3286 77 18118675530898600207
495365 180 18201140080119642441
6049 1 18263666067679714051
633830 44 18267292150472023845
7364860 26 18337102363668623938
77492 1 15769788947912987859
81228 2 17750250238951501883

> <PUBCHEM_SHAPE_MULTIPOLES>
317.46
5.99
2.34
1.16
3.37
0.18
0.08
2.72
0.95
-1.21
-0.25
-0.41
-0.16
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.754

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
