5319108
  -OEChem-04242415233D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.8750    2.4363    0.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3162   -2.2923   -0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    2.3039   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -1.8889   -0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -0.1365   -0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216    0.6451    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    3.7562    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -3.0985    1.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361   -3.2915   -1.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -0.0004   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    0.1290   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    1.4102    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787    1.1606   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -1.2206   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.9748   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    1.1411   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337    1.5767    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.6319    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -1.2606   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.8090   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.0807   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.4662   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -2.6034   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    2.5694    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -2.2058   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.7243   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    3.0462    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -2.6762    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    0.7737   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -0.2303   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -4.0323    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 21  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319108

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
12 0.09
13 0.08
14 0.09
15 0.08
16 0.08
17 -0.15
18 0.63
19 -0.15
2 -0.53
20 0.08
21 0.08
22 0.08
23 0.63
24 0.15
25 0.15
26 0.45
27 0.45
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.5
4 -0.53
5 -0.53
6 -0.53
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 23 anion
6 1 10 11 12 13 18 rings
6 10 13 14 16 19 21 rings
6 11 12 15 17 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
572

> <PUBCHEM_CONFORMER_ID>
005129C400000001

> <PUBCHEM_MMFF94_ENERGY>
108.5704

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.025

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16537358789096466023
10616163 171 18267026239971269566
10693767 8 18129076988872151903
10906281 52 18269293363969862516
10967382 1 18410855473023613196
1100329 8 18266740357999287201
11578080 2 16770412866524883283
11680986 33 18121780800996763697
12011746 2 18411138051806984277
12403814 3 17530960293611485044
12553582 1 18410566327594157452
12838862 33 18338778096419587084
13132413 78 18412826897483349372
13140716 1 17977950416381092113
138480 1 17690280404655245839
14178342 30 18052519248048627464
14223421 5 17977949312505860040
14790565 3 18339091392851633560
15196674 1 18410856516690129612
16945 1 18266739275736139205
193761 8 17978510067757470709
19591789 44 18338516330994550055
19930381 70 18338797784639264807
20028762 73 18129943498635155663
20510252 161 18271244915441586984
20739085 24 18048908232556668841
20905425 154 17765152765592449703
21197605 99 17978525444775177755
21267235 1 18410583889404142470
21421861 104 17540259739721096609
21501502 16 17978228588454131341
2334 1 18410855434464021965
23366157 5 17753884227887384124
23402539 116 18343010073761627860
23558518 356 17611180855284291498
23559900 14 18342458158597665012
238 59 17830128568876841765
2748010 2 18338798914188958677
335352 9 18410855503099109605
34934 24 18338229470677560930
350125 39 18049729812586693539
5104073 3 18338797818940715496
589210 1 18050849123844872961
6138700 20 18194967340200382886
69090 78 18411979187035052559
7364860 26 18268991071271149200
7832392 63 18268144434675095566
8809292 202 18263082287145482570
9709674 26 18340491182917446102

> <PUBCHEM_SHAPE_MULTIPOLES>
420.51
6.77
3.76
0.67
0.82
0.06
-0.03
-0.59
0.05
-0.24
-0.02
-0.08
0.28
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.542

> <PUBCHEM_SHAPE_VOLUME>
214.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$