17739
  -OEChem-10271504373D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.2430    1.4203   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -1.1118    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -0.0646   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.3382   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    0.4205    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.6771   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.6091    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    0.4212   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.6646    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963   -1.8649    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.8498    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    2.2348    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.9714   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.6823   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    1.3477    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -0.3204    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.6700   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -2.4080    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.2538    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    1.4274   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    1.0100    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -2.8594    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -2.0410    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    2.7572    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277    1.6297    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    2.9782    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17739

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
4
8
7
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.15
11 0.08
12 0.28
17 0.15
18 0.15
2 -0.53
22 0.15
23 0.45
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 4 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000454B00000001

> <PUBCHEM_MMFF94_ENERGY>
33.704

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343580759468354016
12251169 10 18261390104870612188
12932764 1 17561358509149468894
13024252 1 12829474948624865519
13380535 21 18193853556100415479
13380535 76 18336824191411052519
13764800 53 18341621377691176281
13839132 238 18271248222703113060
14325111 11 18410009919002411622
14577589 140 12396294872235763552
14614273 12 18114454579090510383
14897335 6 18264764376948755693
15219456 202 18201444645009296190
15279308 16 17988646268175638004
15775835 57 18260545585303636840
16945 1 18337402646054156535
20510252 161 18341615935940991584
20645464 45 18272091604082877054
20871998 184 18269560596729739190
21040471 1 18263090924351199087
21501502 16 18338229345601581706
23402539 116 18340476880792278279
23500284 214 18271812272041977464
23559900 14 18270129998863262558
2748010 2 18191316991570987719
305870 269 18262797350620524538
53812653 166 18341611486307536392
6333449 129 18411416206763470813
7364860 26 18053380994371412950
90316 7 17677034786081689868

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.85
1.96
0.79
6.04
0.19
0
2.36
1.17
-1.76
0.34
0.1
0.11
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.401

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
