645308
  -OEChem-04192415343D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.6119    1.4945   -0.2189 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    1.9925    0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -0.2444    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -3.5728    0.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975    0.5694    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.7793    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959    1.7952    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.1866   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.9415   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046   -0.4245   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    0.9548   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.0284   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -0.1018   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -2.4350   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.7841    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.2407    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    0.6700    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    0.5708   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -0.7789    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -1.5436    0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    2.6843    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    1.7876    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -2.2611   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -1.0537   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.8202   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    2.9662   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -1.2014    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -0.3943   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    1.0660    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517   -0.3440    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645308

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 -0.18
11 -0.14
12 0.02
13 0.1
14 0.54
15 0.57
16 0.06
2 -0.57
27 0.37
3 -0.49
4 -0.56
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0009D8BC00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7785

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17186158666075458439
10967382 1 18410575067652001884
11680986 33 18410304618020318506
12251169 10 18336541703106935504
12382932 28 18340206418248461618
12500047 106 18340763857727408008
12507560 14 18339634521968145378
13140716 1 18265607861592201842
13380535 76 18342739649783430870
13583140 156 16878487016935361309
13922767 16 18411698746966112176
14178342 30 18120639495458760592
14251717 144 18411417276584769957
14787075 74 18059285561091285345
14897335 6 18341611563611510508
15196674 1 18338235968488618349
15309172 13 18409165489450264665
15442244 35 18337386140795381742
15502708 68 18338516318273301891
15536298 74 18343867688547102524
15906896 17 18128531759315418535
16945 1 18336538404635225916
18186145 218 18272380728159016933
193761 8 18049725422971861526
19591789 44 18193839241238298414
19784866 9 18270965618482703009
21501502 16 18192427696062592646
21524375 3 18272089409354556287
23184049 59 18334856108399222340
2334 1 18337958990521644549
23402539 116 18270953639639312885
23463225 33 18334857216606624076
23558518 356 17756985984347904160
2748010 2 18336561468287845575
3091708 16 9121756821731566723
42630746 31 18342460318401426815
474229 33 18411138082621205027
58807428 26 18336535067108319482
6333272 397 18411419505493526523
633830 44 18129946672066691917
69090 78 18410570716876634643
7364860 26 18051975814284459775
7832392 63 18338514269990600616
81228 2 17830443235086664227
9709674 26 18271247239319515998

> <PUBCHEM_SHAPE_MULTIPOLES>
317.29
7.25
2.76
0.72
4.08
2.03
0
-3.02
1.56
0.07
-0.08
-0.24
-0.06
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.112

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$