1738
  -OEChem-06042102303D

 23 23  0     0  0  0  0  0  0999 V2000
   -2.4369    1.3996   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -1.0487    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    0.4604   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640    0.6116    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -0.4354   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.2193   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    0.5916   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    0.3896   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -1.6642   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -0.8393    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -1.8662    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909    0.3234    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304    2.2969    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.4834   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -1.1653   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128    1.5520   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257   -2.4716    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322   -2.8283    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.8154    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.7599    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    3.0393    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554   -1.9544    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    0.8122    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1738

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 -0.15
12 0.66
13 0.28
16 0.15
17 0.15
18 0.15
2 -0.53
22 0.45
23 0.5
3 -0.65
4 -0.57
5 -0.14
6 0.2
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000006CA00000001

> <PUBCHEM_MMFF94_ENERGY>
37.3905

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343581863132537248
10857977 72 18335983167899788135
124424 183 18060133216063618566
12932764 1 17847058904581954310
13024252 1 12613021795483436439
13380535 21 18265346001246069047
13764800 53 18340212899196200177
13839132 238 18342460292135744486
14325111 11 18408885109874889454
14897335 6 18263639568148196669
15219456 202 18272658904885863054
15775835 57 18187081715751358528
16945 1 18336554918441892975
18186145 218 16200148816074479812
19049666 15 18200886067121552902
19422 9 17748825224642447306
20510252 161 18411986883447479793
20645464 45 18272374169765081070
20653085 51 17202207309254883053
20871998 184 18339931540020355519
21501502 16 18337666395632362099
21524375 3 18197208157644905645
22445834 79 17530952605936477706
23402539 116 18339634646469592551
23419403 2 16824415461780207943
23500284 214 18271250408826058257
23559900 14 18270409274806213550
2748010 2 18190472558230282247
305870 269 18262798441304860322
369184 2 18131348648018104734
53812653 166 18341051822040941697
6333449 129 18411417297938293693
7364860 26 17981604866593667103
81228 2 18263372524140638275

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
5.49
1.91
0.91
3.62
0.15
0.07
2.02
0.84
-1.77
0.32
0.29
0.13
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.988

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
