6443013
  -OEChem-06042102463D

 53 52  0     1  0  0  0  0  0999 V2000
    5.1607    1.1192   -1.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1388   -2.5855   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0396   -2.4936    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    0.9718    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167    1.9628   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.3991   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    2.5107    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -0.6165    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -1.6748   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.4106    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656   -2.8055    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    3.5268   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    0.6955   -0.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8376   -4.0915   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700   -1.1643   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    4.0879    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    1.8974    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872   -5.1762    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    3.5716    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    2.4144    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595   -2.1389    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.4713    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    0.1539    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669    1.4689   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    2.7912   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295   -0.0827   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    1.2154   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    1.6790    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    2.9827    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6104   -0.1436    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -1.4426    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350   -1.4306   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -2.0325   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.6700    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -0.0505    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258   -2.4614    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -3.0227    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    4.3661   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    3.1018   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.3115   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -4.4522   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429   -3.8881   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -1.6810   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -0.3397   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    4.9509    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    2.3646    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -5.4231    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486   -6.0870    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -4.8562    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    4.0374    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    1.9173   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.3714   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7341   -3.2233   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 52  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  2  0  0  0  0
 16 45  1  0  0  0  0
 17 20  2  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6443013

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
36
7
9
25
5
40
30
39
8
15
47
23
3
59
22
4
32
33
10
14
27
38
11
44
57
34
28
17
12
31
55
41
26
46
53
42
58
54
16
18
45
52
43
20
37
6
51
50
13
24
56
48
49
35
19
21
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
13 0.42
15 0.06
16 -0.29
17 -0.29
19 -0.15
2 -0.65
20 -0.15
21 0.66
3 -0.57
45 0.15
46 0.15
50 0.15
51 0.15
52 0.4
53 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 21 anion
4 9 10 11 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062500500000001

> <PUBCHEM_MMFF94_ENERGY>
9.4767

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18337392772246661484
11409948 35 18411132572758387183
11463208 1 18045227296115281867
117089 54 18339366262326697158
11761917 116 18339086965716103222
13911852 28 18411698790200920589
13955234 65 17913203449566954249
14344974 204 17980759338749178702
14429380 30 18339079260037910150
14866123 147 18125725578441084257
14919807 6 17968638469009059741
15019793 15 17908420599956151639
15152005 1 18340767035703631430
15475509 35 18129940199314080784
17492 89 18338515227921775624
20165401 70 18127971013450366343
20843269 155 18194118517745498578
21362267 20 17473540249854323778
21585483 132 17915161641606205503
229767 8 18338802212692693678
23523788 1 18125125374241200280
23524908 199 18339065108996071671
2748736 6 8934713358053545619
2835820 82 18411136983220535419
3472631 163 10881670322096782065
7970288 3 18412260619040757380
9980921 52 17843941836895120199

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
22.67
7.22
0.95
26.48
2.95
-0.05
39.92
-1.23
-8.86
1.66
-0.08
0.05
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.303

> <PUBCHEM_SHAPE_VOLUME>
258

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
