2799279
  -OEChem-09192615463D

 52 54  0     0  0  0  0  0  0999 V2000
   -6.1835    0.1204    0.8540 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2080   -2.0195    0.2881 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    2.0617    0.2129 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361   -2.2827   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    2.3425   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.0369   -0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    1.2329   -0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -1.1662   -0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926    0.0300   -0.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292    0.2777    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5275   -1.1248    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6939    1.0772    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9612    1.0101   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5771   -0.8358   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -1.1632   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    0.0344   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.0907   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.1530   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096   -2.2168    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    2.2722   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -2.1620    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.2063   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    2.2109   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    2.2638    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -2.0950    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -2.1395   -1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    2.1395   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072    2.1925    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -2.0838    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    2.1303    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3536   -1.7414    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6156   -1.0546    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694   -1.6665   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2780    2.0838    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6776    0.5770    2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7461    1.1959    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6254    0.3967   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9924    1.2959   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3750    1.9362   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1032   -1.7899   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7139   -0.2810   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -1.7630    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -1.7758   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.9415   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -2.1707    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -2.2497   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    2.2181   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    2.3123    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -2.0506    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -2.1297   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.0900   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    2.1843    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 16  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2799279

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.46
10 0.23
14 0.23
15 0.37
16 0.72
17 0.7
18 0.7
19 0.08
2 -0.19
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.19
3 -0.19
30 0.19
4 -0.17
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.17
50 0.15
51 0.15
52 0.15
6 -0.87
7 -0.62
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002AB6AF00000001

> <PUBCHEM_MMFF94_ENERGY>
93.9933

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122907526223713974
10675989 125 18267586990854800464
12741549 16 17488453084752937818
13533116 47 18342738516107282561
15119646 104 18341890801390216973
15183329 4 17203616995400605809
15721738 202 18272088275303784320
1577012 14 18060423517778527185
16112460 7 18412266160166215667
16120349 18 18342734122883025313
20691752 17 17458910336621592272
20721686 56 18334860528864744257
20905425 154 18412546535873365622
21792934 111 18410003304911284729
23081809 10 17989203755821858167
25147074 1 18201709700547755983
255183 451 17771636655019849246
3178227 256 18334575702817303339
3411729 13 18337390543110297996
350125 39 18410855425816175701
397830 11 18114191886691938267
4073 2 18042691774829265987
4093350 32 18131354111301044175
4112364 45 17060041680070626880
5104073 3 18410016568218863555
513532 50 17346599720785516772
5385378 56 18409727382709843025
6086070 43 17274538853856019707

> <PUBCHEM_SHAPE_MULTIPOLES>
575.03
21.73
3.46
1.19
57.32
0.19
-0.15
1.72
-3.12
-7.35
-0.1
-0.33
0.1
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1209.12

> <PUBCHEM_SHAPE_VOLUME>
330

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$