69992984
  -OEChem-04242415233D

 31 32  0     1  0  0  0  0  0999 V2000
    4.4176   -1.5107   -0.1641 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -2.1322    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    2.3927    0.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.9672    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -0.2489    0.3767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4445    0.1091    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.1488   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215   -0.7654    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -0.9275    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.3103    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    1.5809    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    1.0687    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.5176   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -1.1727    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112    1.5776   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.6677   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938    0.7055   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.6421    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -2.1232   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -1.3592   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732   -1.9116    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.3107    2.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -1.0789    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434    2.9596   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.4614   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.3926   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205   -1.1569   -2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678   -2.2528    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    2.6485   -0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    1.0939   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -2.4771    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69992984

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.03
11 0.62
12 0.12
14 -0.15
15 -0.15
16 0.19
17 -0.15
2 -0.53
24 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
4 -0.55
5 0.14
6 -0.12
8 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
042C021800000001

> <PUBCHEM_MMFF94_ENERGY>
41.1284

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.545

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18266734693042996770
10618630 7 18408892857674176888
10967382 1 18265901448081508800
11132069 177 18201998832759746746
11206711 2 18335700507501645477
12032990 46 18334868237392206178
12236239 1 17846504772781986467
12553582 1 18341057418557421148
13140716 1 17762625383660746872
13296908 3 18114465651141782755
14144814 61 18409453591751378386
14576447 43 17914040164929653591
15196674 1 18410015429076382184
16752209 62 18336817607052003994
16945 1 18338519775701019192
17844478 74 18041289849715521897
18186145 218 17603303760635457720
19433438 48 17917711283883397459
200 152 18272079509286082111
20510252 161 18343025471425606288
20645477 70 18409162229575810174
21267235 1 18337686251688086778
21501502 16 18411423882276483368
22112679 90 17560528425109921913
2334 1 18409733941257123552
23402539 116 18341607101451823806
23402655 69 18413386523026575613
23419403 2 16095078286211663683
23463225 33 18409455786485084088
23493267 7 17167852063443624457
23559900 14 18338512041124276168
25 1 17969483945546568015
2748010 2 18409449146254868740
3286 77 16916776422592986554
5104073 3 18337956688936282320
57096353 35 18410017671418621716
7364860 26 18341617079125394288
77492 1 17703798071268574259
8809292 202 18114192963689564354
9709674 26 18412832365440973238

> <PUBCHEM_SHAPE_MULTIPOLES>
325.86
6.72
2.06
1.14
2.57
0.68
-0.3
-2.08
-0.93
0.22
0.13
-1.66
-0.31
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.731

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$