6451231
  -OEChem-09212605023D

 34 39  0     0  0  0  0  0  0999 V2000
   -4.2586    2.3679    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513   -0.2682    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    3.0764   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -3.2251   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -0.6852   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.5077   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109   -0.5510   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.3737    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5618   -1.9699   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.7925   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305    0.7132   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -0.8904    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -1.7082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    1.5307    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.9378   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -2.1152   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -3.1098   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    2.9323   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -2.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    2.7986    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    0.8352    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -1.0124    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253   -1.5702    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    1.3930    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.3080    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    0.1308    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -4.1076   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    3.9321   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -3.8764    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    3.6987    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -1.9854    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -2.4618    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130    2.2712    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447    0.0403    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 19  1  0  0  0  0
 13 23  2  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 23 32  1  0  0  0  0
 24 26  2  0  0  0  0
 24 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451231

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 0.09
12 0.09
15 0.4
16 0.4
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 -0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
6 5 6 7 10 11 15 rings
6 5 6 8 9 12 16 rings
6 5 7 9 13 17 19 rings
6 6 8 10 14 18 20 rings
6 7 11 13 21 23 25 rings
6 8 12 14 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0062701F00000001

> <PUBCHEM_MMFF94_ENERGY>
93.1717

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.808

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978510836562826854
10616163 171 18338800129590999758
10693767 8 17698985603828193951
10906281 52 18338817687369586181
10967382 1 18410575114764792742
1100329 8 18339079409807533386
11112241 14 16412643860516142632
11513181 2 18059292050550039335
11578080 2 16952235531013065455
12011746 2 18410857667815263774
12236239 1 17775005700327494279
12553582 1 18410563002941180768
12788726 201 17917447431168533073
12838862 33 18339060683845470976
13140716 1 18194398020746463152
13402501 40 18410293622571270156
138480 1 17545883724364651399
14117953 113 17834949776518505086
14765038 42 18200897104955733441
14790565 3 18410581668996338313
15196674 1 18410855421473469125
15219462 58 15791721992911331537
1601671 61 18410573964024800328
16728300 4 17462254986442509282
16945 1 18410573998315953862
19591789 44 18338517572324501131
19930381 70 18265895752759896795
20028762 73 18201715180604558207
20739085 24 17904791906367181553
20905425 154 18269276768474420990
21197605 99 18123759905280316859
21267235 1 18410864264990713511
21279426 13 18267022764967953748
21421861 104 18042117657660013170
21857420 4 12848563196301350373
23227448 37 18341331196847625967
2334 1 17834395996589259682
23558518 356 17612026379736892962
23559900 14 18269834397095854848
23566358 2 18339641127105360606
238 59 17756943949429087101
2748010 2 18194401087321476774
335352 9 18410856589789015574
338550 245 18335144210479166813
34934 24 18339356473985057006
350125 39 18410295830754432369
3680242 22 18263079933783096610
5104073 3 18337390444062313529
59755656 215 18409449180529971063
9709674 26 18412268336997216430

> <PUBCHEM_SHAPE_MULTIPOLES>
527.07
9.29
3.92
0.61
3.05
0.32
0
-1.29
0
-0.25
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.497

> <PUBCHEM_SHAPE_VOLUME>
269.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$