6441280
  -OEChem-06042102463D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.5423    0.9421   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -0.7007    1.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    3.2018   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    2.1091    0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -2.2074   -1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550   -2.9553    0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.8024    1.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0530    0.0895   -0.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151   -0.7332   -0.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9360    0.8486    0.2292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4009   -0.5607   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6852    0.3512   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967    1.9096   -0.5697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2163    1.7696   -0.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3420   -2.0827   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    0.0521    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    0.3018    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -0.4575    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -0.3140    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.8772   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -1.3726    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    1.0134   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -1.2363    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -0.0434   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    1.0353    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.7713   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -1.3456    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    0.2677   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5735    0.2129   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105    1.8363   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102    2.4907   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -1.3336    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787    3.8596   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    1.4501    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -3.0841   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.0901   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -1.2528    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    1.7327   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -2.3088    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2047    1.9496   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -2.0630    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969    0.9771   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 32  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 24  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6441280

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
15
48
23
51
32
56
41
35
37
30
34
39
31
27
63
14
26
44
36
49
19
3
50
59
28
60
7
57
61
40
42
43
47
24
12
21
33
5
45
54
20
25
38
16
55
46
17
9
1
53
6
8
10
62
11
29
52
22
4
13
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.28
13 0.28
14 0.28
15 0.66
16 0.71
17 -0.14
18 -0.18
19 0.03
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.5
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
42 0.45
5 -0.65
6 -0.57
7 -0.57
8 -0.53
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 5 6 15 anion
6 19 20 21 22 23 24 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0062494000000002

> <PUBCHEM_MMFF94_ENERGY>
65.3425

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.055

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194120944623846055
10595046 47 18334575742162280012
10912923 1 18040427764243762016
11101153 10 18188777274493561572
11315181 36 18410012139268752289
11524674 6 16487254391641502391
11545043 162 17846210072751522346
12091667 2 18261115179539693074
12107183 9 17469312639895748384
12166972 35 18334862744920870908
12236239 1 18334294258664226078
12821665 9 18261679293524366108
13167823 11 18335697213715494362
13288520 33 18412544340649451711
13631057 29 18411415146355279491
13668630 136 17846506933208493974
13673619 4 17917148411423978235
13690498 29 18410847798539619239
14461889 52 18340197614230358074
14528608 73 18187083958272653168
14933364 13 18335987493517567000
15183329 4 18335417946509995410
15250474 111 18189319221951520970
1577012 14 18040997324505259840
15876981 60 18334579053255583781
16992828 155 17533493422358260917
17093844 174 16487252153699491059
17780758 139 17560807645329146315
17834072 33 18335420162760514928
17844677 252 18343303686585448968
17980427 23 17895204302342655422
18643901 69 18131070472177820543
18681886 176 18411415151166899704
18927931 339 18411983568123143471
19427546 20 18260825986675797093
21236236 1 18408886239308928459
21267235 1 18335984264023842379
21623969 137 16558755615889933462
21709351 56 18259700107916671980
220451 1 18410014295637454946
2297311 6 18341894104072562761
2303208 19 17560799940242017894
23081809 10 18040994030144174090
23402539 116 18260828202393332542
23522609 53 18054540081385388456
23536379 177 18409167680411060992
23559900 14 18339349846787508345
314173 85 15123788475015491168
328310 630 17313679212846827324
335352 9 18410284814864808693
4015057 19 17676778677034174864
4073 2 17822301171574482994
4214541 1 18410291385020208336
4325135 7 18407760343733885566
497634 4 18333728000911078941
5104073 3 18341606019141177968
531348 171 18338796697907018034
542803 24 18186801357830024688
59755656 520 16443350853351804953
7062679 117 18408603673204822111
7495541 125 17989201582020027200
7970288 3 18123464153827351415

> <PUBCHEM_SHAPE_MULTIPOLES>
446.95
18.44
2.43
1.01
28.15
0.11
-0.05
-3.03
-3.41
-4.63
-0.28
-0.7
-0.27
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
948.45

> <PUBCHEM_SHAPE_VOLUME>
246.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
