24758199
  -OEChem-10101915343D

 45 47  0     1  0  0  0  0  0999 V2000
   -2.9660   -0.1129    0.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -0.5925    0.2007 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9161    0.8546    0.7496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2944    1.4339   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.1624   -0.7805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4071   -0.5732   -1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.7796    0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4245   -1.6428    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.7971    0.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2900    1.5385    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    0.6200   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -1.3214    1.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    2.1664    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    2.4726   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.8419   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -1.9857   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    0.3987   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.8216    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.4460   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.5757   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.0277   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -1.0374    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -2.6335    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -1.7141    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.5624    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    1.5933    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.7389    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    0.8459   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -0.5861    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -2.2088    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.5479    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746    3.0328    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.5473    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636    3.4054   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477    2.7325   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    2.1143   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -1.9232   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.8219   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8754   -1.6081   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.7013   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -2.4402   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -2.7734   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652    1.1830   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.3721   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.8843   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24758199

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
17 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0179C7B700000001

> <PUBCHEM_MMFF94_ENERGY>
90.215

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.357

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18333731277907574950
10863032 1 18059572550452608523
10948715 1 18337103566032769249
10967382 1 18411980269129142010
11132069 177 18411971486147966160
11578080 2 16629090261778870193
12423570 1 10663804278731871762
12491281 212 18059587896455192505
12524768 44 18410571829320650106
13024252 1 17241345563632516146
13132413 78 18335139838434509557
13140716 1 18410288129329665787
13299463 15 18114175277151005742
13571099 22 18410853274322156653
14181834 199 17680421453313779428
144361 1 18342455924122440456
15490181 7 17828761742595107568
15490181 8 17756989278366124509
16945 1 18201720643417173712
18186145 218 18113893845150497879
19868273 325 18408318916883582006
20511035 2 16964056762696278576
20588541 1 18337109081087132600
21501502 16 18270689658064463496
22802520 49 18338248084828561978
2334 1 18265330788340154730
23402539 116 18335126636058137942
23419403 2 17401988747920581016
23493267 7 16081657664494501763
23559900 14 18335421275515805690
241688 4 18335138644354388928
2748010 2 18335421321763634882
296302 2 18041278880358582772
3286 77 16701441395467516211
353137 74 18261949652682544416
5255222 1 17902510385463826960
528886 8 18130217250473891442
63268167 104 18342176712677851849
68250623 7 18271814462696434912
7364860 26 17980198913460105821
7832392 63 18271239525626401549
81228 2 18335424517372387944

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
4.59
2.42
1.2
0.25
0.63
-0.03
-0.95
0.69
-0.08
0.1
0.1
-0.08
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.799

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$