3603557
  -OEChem-05201310473D

 59 63  0     1  0  0  0  0  0999 V2000
    1.9325    1.4011   -2.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    2.3168    1.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    2.9010   -0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    1.0447    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -1.0752    1.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -4.9206    0.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211    2.1060    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7099    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    1.9726   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    0.1852   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -0.0695    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.5755   -0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5791    1.2140   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.8509   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6410    2.6852    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    3.0704    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -1.9975    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    0.3637   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -2.8527   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -3.0869    1.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -3.9491    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    0.9190    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    0.6511   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -4.0372    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -2.8427   -1.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    1.7738    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    1.5059   -1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182    2.0673   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -3.8434   -1.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -4.8519   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    3.5684    2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708    2.2488    0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792    3.2481    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.8233    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371    0.1098    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587    1.4376   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.9668   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.9209   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    2.0417   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    3.6772   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    2.7838    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845    4.0682    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045    2.7302    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    3.1778    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -1.2120    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -3.2121    2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    0.7000    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936    0.2326   -2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -4.8757    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -2.0680   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    1.7329   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -3.8315   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -5.6626   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731    3.8708    3.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    4.3355    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    3.4735    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    3.9717    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7962    2.7310    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536    3.7519   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 26  1  0  0  0  0
  2 31  1  0  0  0  0
  3 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 45  1  0  0  0  0
  6 21  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 29  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3603557

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
27
28
24
34
32
26
31
12
15
21
18
17
19
20
9
16
23
22
25
33
30
3
6
29
14
4
11
2
13
7
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 -0.12
11 -0.04
12 0.43
13 0.49
14 -0.14
17 0.1
18 -0.14
2 -0.36
20 -0.15
21 0.31
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.08
27 -0.15
28 0.08
29 -0.15
3 -0.23
30 0.16
31 0.28
32 0.66
33 0.06
4 -0.57
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.6
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.62
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
3 7 15 16 hydrophobe
6 14 17 19 20 21 24 rings
6 18 22 23 26 27 28 rings
6 5 10 11 12 14 17 rings
6 6 19 21 25 29 30 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0036FC6500000001

> <PUBCHEM_MMFF94_ENERGY>
114.4417

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.965

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337657625947440882
11115154 58 17550928726865290359
11421498 54 16971145881296908270
11505856 67 17975153233089119477
11578080 2 16840274654501416178
11646440 116 17540250277898171706
12156800 1 17982141703192824257
12160290 23 17978264803681648724
12293681 160 17758085448515379431
12788726 201 17831024894154770324
13140716 1 18261950756863568826
13590594 115 17762062442645718443
140371 6 17611185245331835110
14363568 33 17830445086523764398
14705955 166 17620440921271939584
14790565 3 18411697690921044181
14955137 171 17905889180480558798
15420108 30 18118097218448554226
15927050 60 18410009936351638014
16708801 149 16049295537482728825
17138139 8 17839983586223256095
18681886 176 18125434211800652226
19319366 153 18199176309719233949
20587220 17 17625863429658269513
20739085 24 17619339910378608466
21796203 349 17756700841411594730
23558518 356 18261954171653050974
23559900 14 17835523722263651445
24941158 1 17619664317958849243
283562 15 17974558402094034522
3178227 256 18119252757613730034
3380486 145 16901304357598010222
35225 105 18192174769622846032
4058900 60 18268161872037219241
469060 322 17678171801178674071
5171179 24 17267781400866883937
5309563 4 17399789406937636827
57527306 92 15882446201959032993
57527358 35 15404636717114153626
59755656 520 18409728474085600556
7097593 13 17189265894345522985
7226269 152 17903068172856028718
7399639 24 18114742612467230933
81228 2 18048053048991267110
9658208 31 18339657710422847260

> <PUBCHEM_SHAPE_MULTIPOLES>
645.69
8.33
7.01
1.94
2.22
6.39
0.13
-11.16
0
-7.8
-2.19
0.27
-0.11
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1430.862

> <PUBCHEM_SHAPE_VOLUME>
342.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$