14035695
  -OEChem-09042100123D

 30 30  0     1  0  0  0  0  0999 V2000
   -3.4144   -1.2752   -0.1297 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849   -0.7375    0.0565 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -0.3609   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    0.0657   -0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    2.2935   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    2.3955    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726   -0.4827   -0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -1.4352    1.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -2.4517   -0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -1.2807   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -0.4976    1.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    0.5734   -0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -2.0478   -0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.0145   -0.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5328    0.7434   -0.7041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9916    1.5991    0.8821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3405    0.1508    0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9338    0.7334   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    2.9041   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.5582   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    1.6354    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719   -0.4144    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.7983    0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.5772   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915    1.4930   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    3.3165    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -2.1524    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -3.3732   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -0.6628    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.6186   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14035695

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
15
5
11
9
7
16
6
12
14
8
1
2
10
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.51
10 -0.7
11 -0.77
12 -0.77
13 -0.7
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
2 1.51
25 0.4
26 0.4
27 0.5
28 0.5
29 0.5
3 -0.56
30 0.5
4 -0.55
5 -0.68
6 -0.68
7 -0.55
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
4 2 11 12 13 anion
5 3 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00D62AEF00000003

> <PUBCHEM_MMFF94_ENERGY>
-24.0813

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.136

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18408887325983061958
11265709 11 18341055211081439529
12553582 1 18269854149286101535
12633257 1 16701477739665444083
12916754 54 18410856517381239196
13544653 18 18341333378569198955
13583140 156 16845003499345932112
1798214 20 17968088750541900194
193927 3 18334868233055320130
200 152 18411979178371011831
20281475 54 18411422774369762100
20645477 70 18189892191920659943
20671657 53 17822292430719773877
23402539 116 18272366460741682151
23419403 2 18056168454058972797
23557571 272 18131079199313787468
23559900 14 18342170107298186520
24859131 72 18130790035923714862
2871803 45 18260545611163351466
3086196 2 18273214179442569393
31174 14 17631721790128901736
312423 11 18261690202967962868
5104073 3 18341612560887897232
633830 44 7997153247840655331

> <PUBCHEM_SHAPE_MULTIPOLES>
313.57
8.9
2.45
1.15
7.05
0.39
0.26
-6.3
0.16
-1.54
-0.16
-0.31
0.19
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.653

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$