12663437
  -OEChem-09042103523D

 23 22  0     0  0  0  0  0  0999 V2000
   -2.4558    0.0935    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.2806    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1572   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.4920    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.0611    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.9276   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    0.4983   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    0.2362   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    1.9682   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    0.6067    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -1.1148    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -1.0679   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.6905   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -2.3838   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -2.5001    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -2.0259   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.2321   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -0.6580   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449    0.3828   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654    1.1135   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    2.3539    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704    2.2319    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.4810   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  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
M  END
> <PUBCHEM_COMPOUND_CID>
12663437

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
16
9
19
15
8
6
5
14
18
17
13
2
21
4
20
10
7
12
3
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
17 0.15
2 0.14
3 0.06
4 -0.28
5 0.45
6 0.14
7 -0.29
8 0.06
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00C13A8D00000001

> <PUBCHEM_MMFF94_ENERGY>
6.0529

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16660651799052252089
12897270 3 18412262865102976940
12932741 1 17822015280885886827
12932764 1 17676492722274277171
14390081 3 17821720629081400485
170605 34 18260823847412571360
19973954 147 18335703788909608261
20645464 45 17603301561802119297
20653085 51 18264763256347647157
20711985 344 17113825089996599510
20715346 28 17822018609569904803
22096605 113 18337661022870699213
23211744 41 17894910784261860962
23552423 10 17631461072439001575
29004967 10 18334018263448678226
3248919 1 18273211984819763123
5084963 1 17988070093896527919
8030462 33 17632573855489088283

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.08
1.55
0.92
2.9
0.05
-0.09
0.9
0.68
-1.92
0.12
0.63
0.01
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.279

> <PUBCHEM_SHAPE_VOLUME>
114.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$