6429032
  -OEChem-06052403023D

 42 42  0     1  0  0  0  0  0999 V2000
    3.0033    0.0941   -1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -0.8006   -0.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5482   -0.2235    0.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8716    0.5891    0.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5862    0.8907    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -1.8939    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.5826   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.0888    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.8096   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.7417    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -1.1665    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -0.9725    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    1.4773    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    2.0594    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    2.4437   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.9356   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.2712    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    0.5499    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    1.0234   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.8382    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -2.8675   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -2.0189    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222   -2.3885    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.6253   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -1.8260   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.2278   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.3912   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8799   -0.8552    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -1.1182    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -1.9343    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -0.6801    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    1.6097    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    2.2794   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642    1.6380    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144    0.2865   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896    1.3128    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585    2.1175    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449    3.0292    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    3.2700   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    2.2389   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -2.1832    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -2.3536   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
36
38
45
47
27
43
39
20
25
11
24
42
40
49
31
32
37
21
23
41
30
4
22
7
33
35
15
8
26
29
5
19
54
17
16
9
6
34
12
53
51
28
48
3
18
55
44
14
13
52
46
2
50

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.28
11 -0.29
14 0.14
15 -0.3
16 -0.3
2 0.14
28 0.15
35 0.4
39 0.15
4 0.14
40 0.15
41 0.15
42 0.15
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
3 8 12 13 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0062196800000001

> <PUBCHEM_MMFF94_ENERGY>
52.8088

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18267009575588189266
10353120 184 18337955704629206391
10608611 8 18413105048440125072
10618630 7 18339078314643776235
10922523 26 18201158750453228614
11132069 177 18411704270489052049
11206711 2 18410853265473752813
11680986 33 17983579598204269742
12932764 1 18260269599342707088
13024252 1 11891328738516093895
13140716 1 18340761551403979352
13380535 21 18268721501916889571
13380535 76 18267861671018207603
13538477 17 18189045417521825008
13764800 53 18201722799654462281
14614273 12 18335411327569812045
14817 1 18200053784216928589
15490181 7 17828483570553443851
15775835 57 18337116653056589552
16945 1 18342176716930893667
17357779 13 18269537494733052751
17844478 74 18339365261419410643
18186145 218 18270963445266096160
20510252 161 18342457079531992272
20525323 117 18413384336903812059
20871998 184 18201721764641014909
21296965 12 18265895752886237661
21296965 67 18266735973275488707
21501502 16 18336547110054172842
21524375 3 18193838137336478417
22802520 49 18129390310629882886
2306618 200 17531511127398646311
2334 1 18410290294193311362
23388829 49 18265619956003881285
23402539 116 18267854146161918494
23419403 2 17843376704887152593
23557571 272 18269278026820684870
23559900 14 18412818080469190224
25610 137 18263643025148593763
2748010 2 18268996392751108902
312423 11 18261117383010935498
353137 74 18335408114702042506
5104073 3 18339633461443423074
58051976 100 18340488863761381950
6333449 129 18340764858085561713
69090 78 18268986497225541209
7097593 13 17826218602238765074
81228 2 18335707190607771689

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.04
2.52
1.09
3.77
0.71
-0.35
-0.45
0.68
-2
0.04
-0.2
0.15
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.703

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$