50313
  -OEChem-04252410013D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.7399   -3.0333    0.4046 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    0.2731    1.8341 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.2485   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    1.6173   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -2.8756   -0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1796    2.8314   -0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2987    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194    0.6056   -0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.2516   -0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.5730    0.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8809    0.8648   -0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6070    1.0714    0.8770 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7566   -0.5427   -0.4385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6299   -1.9161    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    1.6485   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -0.7056   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -1.0793    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -0.0368    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.2298    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297    1.7363   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    2.1064    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.5685   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -1.9653    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -2.1813    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    1.2461   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -1.4575   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    1.9882   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -3.7428   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50313

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.09
10 0.28
11 0.58
12 0.34
13 0.28
14 0.28
15 0.69
16 -0.04
17 0.1
18 0.62
2 -0.34
25 0.4
26 0.15
27 0.37
28 0.4
3 -0.56
4 -0.68
5 -0.68
6 -0.57
7 -0.57
8 -0.47
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000C48900000001

> <PUBCHEM_MMFF94_ENERGY>
43.1898

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059285573723096577
10608611 8 18339637854451479172
10616163 171 18337955721819923790
10618630 7 18334013899851543711
10967382 1 18410012156385103655
12382932 28 18337672026471455419
12500047 106 18411412934383435067
12553582 1 17903091249910897875
12932764 1 17560787844970703220
13140716 1 18194958780040138913
14178342 30 18267580398058187803
14251745 187 18410853299855084082
14252887 29 18334866047238343249
15219456 202 18342171133520797228
15375462 6 18411417315092022988
16752209 62 18041827416860616701
16945 1 18409171016962586852
17804303 29 18267309720360129966
17834074 16 18412265025513887162
19049666 15 18198899215023537520
19784866 170 18339642364277779832
20510252 161 18411980222412607321
20645477 70 17988926660588618367
21501502 16 18342175514361026356
22802520 49 18410299090170360651
23402539 116 18042113427111775824
23557571 272 18340214105791586844
23559900 14 18410852144888325492
2748010 2 18191019006755614101
34934 24 18335978770211953663
7364860 26 18412826867856051340
81228 2 18261114062911856793
8809292 202 18410015411844031714
9709674 26 18411702054091170670

> <PUBCHEM_SHAPE_MULTIPOLES>
335.78
6.47
2.99
0.94
1.36
1.33
0.22
1.45
0.44
0.94
-0.39
-0.41
0.08
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.505

> <PUBCHEM_SHAPE_VOLUME>
197.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$