24805857
  -OEChem-04252412523D

 34 35  0     0  0  0  0  0  0999 V2000
   -0.9631   -2.4053    0.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    2.3950   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -0.0401   -0.8791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -3.5530    0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    0.3582    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -0.0571   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.1627   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.0013   -0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    2.0363    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -1.1784   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    1.1797   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -1.2377    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -1.2110   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    3.2795    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.1629   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.0306   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -2.4908    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    0.1729    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    0.1377   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    0.3176    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    0.8620   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    1.7210   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    2.3385    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    1.4667    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -1.3228    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -2.1472   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    3.0141    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    3.8814    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    3.9002    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    2.0797   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    3.0761   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468   -0.0351   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092    0.2917    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.4923    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24805857

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
8
20
32
17
25
12
6
29
9
18
15
16
22
30
5
21
2
11
23
31
26
28
13
4
7
3
14
24
10
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 0.08
11 0.08
12 -0.14
13 -0.15
15 -0.15
16 0.08
17 0.71
18 0.71
19 -0.14
2 -0.53
20 -0.3
25 0.15
26 0.15
3 -0.23
30 0.15
31 0.45
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.17
7 0.14
8 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 14 hydrophobe
1 2 donor
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
6 1 6 8 10 12 17 rings
6 8 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
017A81E100000001

> <PUBCHEM_MMFF94_ENERGY>
63.5724

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.547

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18341316848321505466
10411042 1 18050851323317366007
10493431 412 18339649915168058753
11132069 177 18336833008857598588
11315181 36 18188204403608031088
12107183 9 18120366567593862178
12236239 1 17458340875170559838
12390115 104 18200327519240864041
12616971 3 17167865262395083388
12633257 1 18336818715649900008
12788726 201 18046927127404210227
13140716 1 18265337377015120045
13214271 11 18342453763943833774
13544592 145 18055931908819016070
13583140 156 17561079241670066206
14178342 30 18409174315560942495
14420673 8 18192425261471134210
15042514 8 18334298681868871135
15209294 21 18271243811629677888
15295992 7 17703493455477740640
16945 1 18334582317203322733
17804303 29 18338797922404876220
1813 80 16805324362715561782
200 152 15647040578512071262
20600515 1 18411990147997846988
20739085 24 17684954404753263061
21041028 32 18121227734100771915
21267235 1 18188214320060374218
212916 134 18269547252545724153
21452121 199 17762613293485868843
22182313 1 18129686143429589647
22224240 67 18268999696351541385
23402539 116 18340760537870831767
23557571 272 18272658960456472782
23559900 14 18265887145698209116
25147074 1 17969237791706017468
2748010 2 18192451679413454111
2838139 119 16128091131536836608
3091708 16 8695034143252566131
312423 11 17750809924508115054
5104073 3 18337112246188230794
53917941 68 18339631240750398517
58807428 26 18189620440849952459
6992083 37 18114190747934702525
84936 182 17696756554265903281
90316 7 17968085409178747980
9862522 239 17896031036609002229

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.71
3.12
0.99
14.44
0.98
-0.1
-3.86
-3.56
-5.83
-0.71
0.35
-0.32
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.167

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$