3053333
  -OEChem-10091916043D

 30 32  0     1  0  0  0  0  0999 V2000
    2.7044   -0.3550   -0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -0.0258    1.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   -1.5752    0.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -1.0910    0.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4052    0.2775   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -0.7381    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    1.2771   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    0.6536    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.5962   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673    2.6060   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -1.5860    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362    1.2049    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    1.9355   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.9302   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -1.0296    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.0299   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    0.3519    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851   -2.7982   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.6041    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.4784    1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    3.3861   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -2.6525    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060    2.2703    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985    2.2209   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    3.9662   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -1.6711    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    0.7622    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -3.4795   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834   -2.0264   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -1.8715    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3 19  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  3  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3053333

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
9
2
7
8
3
11
5
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.2
17 -0.15
18 -0.18
19 0.78
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.18
29 0.37
3 -0.8
30 0.37
4 0.49
5 -0.14
6 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002E971500000001

> <PUBCHEM_MMFF94_ENERGY>
62.2186

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412825815715826675
10906281 52 18265627476418354877
10967382 1 18194130843885004053
11132069 177 18413107234557119803
12293681 160 14883411726775288494
12507560 14 18413951693583622717
12633257 1 18334022679128661483
12644460 14 18116449200209773425
13140716 1 18410860970946190993
13172582 1 18412822503620678300
14178342 30 18200326415966538467
14943834 7 17837199751097787462
15042514 8 17901097530502457128
15442244 35 18335143111204863657
16945 1 18188484683850733909
17349148 13 18342171172723986119
17492 89 18191028009086909019
17804303 29 18340487768650015152
192875 21 18341040900503590917
20511035 2 18118698848471378157
20559304 39 18263085568622017240
20871998 184 18267856190972221476
20905425 154 17906170651119889774
21033648 29 17774141449395853760
21501502 16 18264215875518661945
22112679 90 17910662486805105686
22182313 1 17905615397985116613
23184049 59 18413666915755670138
2334 1 18267312121552894341
23366157 5 17750237083045161428
23402539 116 18339069394460737853
23463225 33 18335425689882446877
23558518 356 16752973658689367388
23559900 14 18195255403683111350
2748010 2 17689163309657882261
335352 9 18262520295550277005
34934 24 18263928911505396260
352729 6 18199760309228413895
465052 167 18260841427067447419
484985 159 15509650875187923682
5104073 3 18336839692570510377
5845 1 8113052167113259359
5939293 188 18409737274130756693
7097593 13 18262512714479390258
7364860 26 18264492965196918696
81228 2 17905349333103027033
84936 31 16772676481640722871
90316 7 18115582630407242040
90525 40 18270690895067753559

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.23
2.95
1.2
1.3
0.5
0.06
-1.42
-2.88
-0.85
1.33
-0.72
-0.69
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.687

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$