51049630
  -OEChem-04232402223D

 22 23  0     0  0  0  0  0  0999 V2000
   -3.2706   -2.6116    0.1516 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.6055    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    2.4933    0.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -2.6270    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -0.8008   -0.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230   -0.7004   -0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    0.9424    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.3860    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    1.3172    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.2233    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -1.4603    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818   -1.0684    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.9135    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    1.5216    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.1657   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    0.7837   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.3117   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    2.9724    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998    2.2681   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    0.9674   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.0924   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725    1.6604   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51049630

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.09
10 0.09
11 0.47
12 0.1
13 -0.15
14 -0.15
15 0.38
16 0.28
17 0.48
18 0.15
19 0.15
2 -0.36
3 -0.57
4 -0.57
5 -0.62
6 -0.56
7 0.09
8 0.4
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 5 7 8 13 14 15 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
030AF49E00000001

> <PUBCHEM_MMFF94_ENERGY>
47.4

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410568513469130811
10756046 5 18189904295370543916
10967382 1 18338798914188952123
11132069 177 18412539924995706224
11458722 379 18409731742312943726
11680986 33 18269267040147096912
12032990 46 18266463285474993563
12403259 226 18340200920458558361
13140716 1 18340212989474688649
13380535 76 18411700946031559279
13583140 156 14620253952211048579
13862211 1 18411413994866103107
14115302 16 18261118486342900748
14911166 2 18410569565883473789
14993402 34 18408322155610767372
15042514 8 18410298042272583091
15099037 51 18410009914274927772
15196674 1 18338799025747247536
15442244 35 18338800129907283522
15536298 74 18270399515912360336
16945 1 18339083687932576769
17804303 29 18341337764195018848
18186145 218 18261945332087830541
193761 8 17690281504055623137
19591789 44 18266462190306137163
200 152 17489583463355211485
20510252 161 18270965768289294865
21029758 11 18272645736395080384
21267235 1 18337963388494802739
21339142 51 18408602582768295719
21501502 16 18267311009008457124
221490 88 18192435387937537146
23175994 123 17131838642797938040
2334 1 18194964269356106355
23402539 116 18342449335684735014
23463225 33 18337957920816279384
23493267 7 17675922080198063137
23559900 14 18342736343355055552
25 1 18263071142206528901
2748010 2 18267583688076605977
335352 9 18410856538212458749
350125 39 18265340675845136179
43471831 8 18192150400073613626
5104073 3 18339924921717878424
54173680 148 18338239382908393586
69090 78 18202841050261317870
8809292 202 18335424598791955346
9709674 26 18272657796673517934

> <PUBCHEM_SHAPE_MULTIPOLES>
334.22
7.49
2.66
0.69
4.55
0.37
0.06
2.09
0.99
-1.79
-0.1
-0.33
-0.05
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
708.276

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$