71645
  -OEChem-10091913433D

 32 33  0     0  0  0  0  0  0999 V2000
   -4.6245   -0.9391    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    1.4303    2.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    2.4033   -0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.6588   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.4730   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    1.2333   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.7914    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.9856    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.8426    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314    1.0594   -0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112    0.0138   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -1.5719    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.3300   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.2498    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877   -0.4097    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790   -0.5276   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -1.7656    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2405   -1.6007   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.3376    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    2.0823   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.0796   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -2.5967    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    0.7971   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    0.3409    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -1.0265   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1149   -1.1090    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593   -2.4879    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.3072   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    1.7790    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269   -0.9106   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167   -1.9598   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680   -2.4807   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71645

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
10
5
6
4
7
3
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.14
18 0.28
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
29 0.45
3 -0.57
4 0.09
5 0.09
6 0.4
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000117DD00000001

> <PUBCHEM_MMFF94_ENERGY>
67.711

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18340485565347681366
11578080 2 18128794448158385041
12236239 1 18273218607448090037
12251169 10 15554445214809680729
12363563 72 17895199861747358236
12633257 1 15267051575428323231
12892183 10 16630249095727176254
12916754 54 18337108965291697174
13581323 91 17346604066469585100
13583140 156 16127517160976550594
13862211 1 18187925024739515090
1420 369 18341613690005846702
14420673 8 16768474075712738742
15375462 189 18130503123486407823
15775835 57 8430314632168049291
17870717 6 16008755675507213211
1813 80 18341061743774183196
18186145 218 16008750207913573076
18222031 100 18408885127271081822
193927 3 18341060656757410878
19784866 240 18407763629394656831
200 152 18408321077246824531
20028762 73 18272646861745694750
20112054 13 11887948856894072914
20279233 1 16877947148283739000
20600515 1 16271932661692438905
20645477 70 17967811699418044524
20671657 53 18334860532279107317
20871999 31 15574711361535368103
21267235 1 18408892823625999758
21637258 2 18340475734067723303
22646028 28 18411700976054086870
2297311 6 16773532018120578372
23366157 5 17413573293047181185
23402539 116 18335980870356087306
23526113 38 17385724728914849080
23557571 272 16226039016152442412
23559900 14 15502380045548543564
26918003 58 18341892983022859971
2838139 119 10591226560482456475
2871803 45 17749385953707639730
298252 57 12251901494791343865
3286 77 18273492360701493256
33382 64 18190469436158466195
4072396 5 17346608474007955007
465052 167 18339648948837451167
474 4 18054225707465585856
4990 188 16877936196396669919
602551 16 16343696681577706126
76465 3 18409164411249956046
77492 1 18201447994577456108
7970288 3 18336824208697365034
83771 10 18409446985743621324
90316 7 17417540124430238897

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
9.83
1.8
1.21
0.05
0.16
0.3
-6.9
-0.25
0.7
-0.08
-0.86
0.33
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
763.459

> <PUBCHEM_SHAPE_VOLUME>
194.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$