759302
  -OEChem-04232415153D

 32 34  0     1  0  0  0  0  0999 V2000
   -2.3834   -1.0345   -0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.4289   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    1.1776    0.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    2.1613    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.1781    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663    1.4294   -0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8905    1.4928    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    0.1415    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -1.0214   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    0.0442   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.2250    1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.0062    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991   -2.2728   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.2350   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -2.3806   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -1.2996   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300    1.1432    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.1843    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    2.3380    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    1.8346    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    2.2084   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -0.0986   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -0.8382    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0912    0.9267    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -0.6640    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    0.2255    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570    1.1123    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -3.1740   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    2.2691   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -3.3642   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -2.2667   -0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416   -0.2272    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
759302

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
12 0.08
13 -0.15
14 0.03
15 -0.15
16 -0.18
17 0.71
18 -0.14
2 -0.68
28 0.15
29 0.4
3 -0.23
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.28
6 0.28
7 0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
3 5 10 11 hydrophobe
6 1 5 6 7 8 9 rings
6 3 12 14 16 17 18 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000B960600000002

> <PUBCHEM_MMFF94_ENERGY>
62.6902

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335980857239180868
10967382 1 18411699885348541550
11132069 177 18408886273526144529
11471102 20 18413106134766047014
11543360 7 15051445067904613040
11615757 297 18130790027317631041
12236239 1 17632578228414551145
12390115 104 17910127033749823776
12403259 226 18191300481879816358
12403259 415 18334575711475419852
12403260 363 18339069398365477322
12403814 3 18187080689328073165
13140716 1 18411421734687457650
13380535 76 18412263943277281966
13583140 156 17023446617098664880
14026960 21 18334020522612109716
15196674 1 18411981390152724395
15219456 202 18335138644333114397
15309172 13 18412834576974395987
15375358 24 18186801357750825417
15536298 74 18272090491749650782
15775835 57 18343305889544540242
16945 1 18269274547612617646
17802600 8 18409163277489405230
17844478 74 18114194003398313865
18186145 218 18272657822622383582
18219364 16 18409731720611124120
19049666 15 17825673240096870179
19422 9 17489030366257279111
200 152 18130779037123990029
204376 136 18339645636947621544
20510252 161 18126850632006539818
20645477 56 18337951315816383376
20645477 70 18339920407375135167
21267235 1 18340496594512844422
21501502 16 18270395113592117294
21524375 3 18342455963009683118
22854114 111 18409169887618101570
22854114 59 18411139129991403451
2334 1 18340484594532319030
23402539 116 18272078413916453902
23463225 33 18408885109901321514
23493267 7 17604147013034490161
23557571 272 17241331261628745973
23559900 14 18194957453132731546
238 59 17978195345486343413
25 1 18341613681394501158
2748010 2 18335703788946161444
335352 9 18051131393474955830
350125 39 18338240362456355548
5104073 3 18409731746454625859
6333272 397 18410854360933129666
633830 44 17988655059773252420
69090 78 18412822507910630687
7364860 26 18270684139079305302
77492 1 17346595227548072729
81228 2 17834664277331875002
9709674 26 18339647737203044719

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
7.25
2.21
0.94
0.56
0.42
-0.13
-2.25
-0.5
1.26
0.21
-0.97
-0.21
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
761.508

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$