159238
  -OEChem-03232318493D

 34 36  0     0  0  0  0  0  0999 V2000
    1.2296   -1.7156   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    2.5712    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -2.9195   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    1.5317   -0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634   -1.1686   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.3421   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.4786    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -1.0195   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -0.8096   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929    1.2206    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.5761   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    0.6900   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.6841   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    1.5496    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.1124   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    1.2760    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738   -0.0326    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    3.3268   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -3.7533    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    1.8049    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737    2.5736    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -2.1302   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    2.0957    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.2155    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   -2.1363   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    3.2976   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    2.9515   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    4.3653   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -3.9817    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -4.6925    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -3.2915    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.2884    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889    0.8844    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    2.4853    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.28
10 0.08
11 0.08
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.36
4 -0.36
5 -0.53
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00026E0600000001

> <PUBCHEM_MMFF94_ENERGY>
74.8256

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198316582374164264
10382601 240 17908442268175884217
10411042 1 17762617691438019046
10493431 412 18342465811654477897
10608611 8 18342452673317623752
10616163 171 18268431407378906206
10967382 1 18338795718886310182
1100329 8 18121784087100484251
11132069 177 18341325622159254744
11578080 2 16627701746197330171
12173636 292 18338511933048636468
12403814 3 18260828163707484945
12553582 1 17690003761748929766
13140716 1 18338803291040247355
13380535 76 18343017761906367166
13583140 156 16877932811398509920
138480 1 16969985857769221523
14790565 3 18268160755314249160
15042514 8 18408605868144464434
15196674 1 18412824685865075696
15309172 13 18338803290787078641
15442244 35 18338510838438591602
15490181 7 17978229353106029191
16945 1 18049998888129970687
17804303 29 18413109438186565974
18186145 218 18270400477863611412
193761 8 17761211420270487141
19591789 44 18050572841779171726
19868273 325 18337386157816924020
20510252 161 18343582936526007097
20739085 24 18120121432066657545
21029758 11 18270953669835946021
21029758 27 18261117434360678077
21041028 32 17833562566918272299
21267235 1 18411425046133486390
21501502 16 18412822499758312070
21524375 3 18200026231664029655
21731228 192 18340779143389440043
2334 1 18411418423346319191
23402539 116 18270951436300192519
23557571 272 18200324328660022252
23559900 14 18272931601640237430
238 59 17399201198281555117
2748010 2 18410862027539423919
335352 9 18268711606665609382
350125 39 18050010995722100716
5104073 3 18412542111540242546
54173680 148 18265895950402284426
58807428 26 18338234843212371147
69090 78 18412259502148793872
7364860 26 17763182440787123287
81228 2 18267006439892349779
8809292 202 18336826519410271738
90316 7 18116129173939221888
9709674 26 18343304790560914166

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
6.48
3.62
0.78
3.6
1.13
-0.06
-1.4
-1.03
-2.19
0.1
-0.34
-0.23
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.809

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$