3045461
  -OEChem-12282221523D

 40 41  0     0  0  0  0  0  0999 V2000
   -3.0124    1.0624    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -1.9311   -0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -0.0304    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    0.2494   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.1027    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    0.4246   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.5008   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.7907   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -0.0070   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.6796   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767   -1.4163    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.6434   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    0.0825    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    0.2105   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.7112   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    1.8949   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -0.1250    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -0.1954    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -0.5865   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.1257   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562   -0.7816    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    0.9669    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.8813   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.8768   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -2.2648    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -2.6528   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.0766    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -0.6660    2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -0.0429    2.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593   -0.5322   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4980    1.2067   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    0.1783   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    2.5807   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -1.0221    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478    0.7372    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    2.9021   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    0.7043    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980   -0.2809    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -1.0645    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.9372   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3045461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
4
19
7
5
13
6
8
2
3
14
12
16
17
15
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 -0.29
12 -0.18
15 -0.15
16 -0.15
2 -0.53
25 0.15
26 0.15
3 0.42
33 0.15
36 0.15
4 0.14
40 0.45
6 -0.14
7 0.03
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_CONFORMER_ID>
002E785500000001

> <PUBCHEM_MMFF94_ENERGY>
44.1571

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336829805039004863
10670039 82 10447940459997676250
11132069 177 18413116056277579599
11315181 36 18131631218158540112
11401426 45 18342457045546650661
11796584 16 16515684437735371843
12119455 92 17060621100928040614
12236239 1 17676489458457698412
124424 183 18040716995936657613
13140716 1 18268158737032170993
13288520 33 15285361730176127715
13551218 46 18262795169246941978
13668630 136 15574714677988443098
13862211 1 18408602586609803391
14251764 18 18339364170439500162
14341114 176 18412825781688495328
15048467 5 13758077380782693857
15209294 21 17702962335336987401
16945 1 18339941371806644205
1813 80 17095530548382610518
19489759 90 17632294583825364835
19784866 240 16298389037639490538
200 152 15791726391595256252
20281389 69 13973962104610673642
21267235 1 18334303084062604423
21637258 2 16153706573934497122
22182313 1 18194973945648399621
2297311 6 18341902866486406844
23175994 123 14129063616359126334
23366157 5 17754744049895406196
23379529 103 12470933102043748193
23402539 116 18341043090382998327
23536379 177 15647052659637981012
23559900 14 18335978778934211816
26918003 58 17458064867333587818
2748010 2 17980212095220944773
2838139 119 14620794890598828018
2916195 48 16774074072931231658
296302 2 15123519090213404253
314173 85 18411986853709879708
335352 9 18408321099238749637
34934 24 18411134702276059039
351380 3 17530678806419636058
4072396 5 18409164394133501031
474 4 13973679560044479696
5104073 3 18266751357452782793
559249 180 17822004289869267683
57005193 9 18411700985123985175
59755656 215 18337392639461150814
59755656 520 14620788310946722956
69474 34 18131345345568361376

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
12.96
1.55
1.08
19.61
0.05
0.32
-1.68
5.28
-0.89
-0.23
-0.27
-0.04
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.786

> <PUBCHEM_SHAPE_VOLUME>
206.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$