96710
  -OEChem-09272321023D

 33 37  0     0  0  0  0  0  0999 V2000
   -1.6419   -2.7568   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.8268   -0.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238    0.8640    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    3.5733    0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    3.0059    0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.7707    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.5882    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    1.7813    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    1.3069    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548   -0.9044    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -1.3931   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.1682    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    1.5154    0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -0.8585   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.5041   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.7782    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -2.2239    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.1254    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -3.0195   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -2.4885    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355   -1.4424    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    1.3597   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    2.3407    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.9035   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    3.9089    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -3.0773    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -3.6292    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -3.5891   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -3.5158    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -1.6598    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.2043   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.7066   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    0.5845   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  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  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 0.08
13 -0.15
14 0.08
15 -0.15
16 0.54
17 -0.15
18 0.08
19 0.56
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.37
26 0.15
29 0.15
3 -0.36
30 0.15
4 -0.57
5 -0.55
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000179C600000001

> <PUBCHEM_MMFF94_ENERGY>
91.8763

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.173

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18125130794775199418
10411042 1 18194681707368405371
10498660 4 18409731789784177684
10616163 171 18411702071597801526
10906281 52 18343032073254180349
10967382 1 17978507860144274107
1100329 8 17978787909429226090
11578080 2 17386549264220238022
12173636 292 18122900936910178981
12553582 1 18267017443693773867
12788726 201 18334852844171349987
12954195 1 18199489726583898940
13027679 85 18339078319365953061
13140716 1 18195249051278553537
138480 1 15889402245514073705
14081887 123 18270384075277902960
14178342 30 18337092485533824848
14223421 5 18341608218206461842
14787075 74 17971192762288232850
14790565 3 17472707296042444617
15196674 1 18410573985241427258
15442244 35 18193271893396712482
16087824 20 18411138040219794517
16728300 4 15875317561354761426
16945 1 18411133649539488537
17492 89 18336546023676022930
19591789 44 16970269535832228359
20028762 73 13873783864795537342
20510252 161 18343019939465193057
20739085 24 17617969944412842296
20905425 154 18341897402565300278
21029758 11 18339353188778096391
21049683 271 17682969052226139991
21267235 1 18338242574359485138
21421861 104 18187925023890105154
21501502 16 18337390435799451674
221490 88 17758960715784940339
23184049 29 18410854326325744270
2334 1 17834392697875132281
23557571 272 18272941513913066964
23558518 356 18261676978283811930
23559900 14 18054783980410299786
2748010 2 17979623855935737905
283562 15 18338520862628321688
3091708 16 9205619889502211377
335352 9 17906732501635120934
34934 24 18411131463506785727
350125 39 18194126222088496520
352729 6 18053098419729561001
5104073 3 18411135814445723146
54173680 148 18410853226966830963
7097593 13 17683229284189746330
7364860 26 17762898066981346259
81228 2 18333731316752217425
9709674 26 18198622134025490526

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
7.09
3.9
0.65
4.62
0.6
-0.04
-0.77
-0.75
-2.74
-0.04
0.25
0.05
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
993.876

> <PUBCHEM_SHAPE_VOLUME>
215.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$