98792
  -OEChem-06042102373D

 53 55  0     1  0  0  0  0  0999 V2000
   -7.7723    2.1411    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    1.4623   -2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    1.8050    2.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -3.5427    1.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299    2.3321   -0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2220   -2.5825   -0.8400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -2.1807    0.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6591    0.9195    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -0.0401   -0.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.2982   -0.6769 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154   -1.2122    0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426    1.0478    0.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796   -0.4071    1.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861    1.1467    0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8777   -0.1016   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -0.6964   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.0974   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -0.4544   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -1.1160    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514   -1.3094    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.0720   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.2391   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.8008   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    1.0941   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    1.7085    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.1207   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.6384    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    0.4016   -1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.9193    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.2457   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -0.1336    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408   -2.5185    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    1.9376   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403    0.1609   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5623   -0.4075   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -2.8018   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -2.3494    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.3233   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -1.3822   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -3.0631    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -1.6112    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095   -1.0364    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    0.5403    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.0707    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.1864   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333    0.7414    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8909   -2.1179    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    0.2994   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    1.2570    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0244    2.5195    2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9054   -1.3330    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    0.3106    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9650   -4.3224    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 50  1  0  0  0  0
  2 24  2  0  0  0  0
  3 25  2  0  0  0  0
  4 32  1  0  0  0  0
  4 53  1  0  0  0  0
  5 30  2  0  0  0  0
  6 32  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 40  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 16  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 11 47  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  2  0  0  0  0
 13 31  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 32  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98792

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.65
10 -0.62
11 -0.55
12 -0.66
13 -0.85
14 0.36
16 0.33
17 0.43
18 0.43
19 0.2
2 -0.57
20 0.06
21 0.19
22 0.1
23 0.09
24 0.54
25 0.66
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.77
31 0.55
32 0.66
4 -0.65
40 0.4
43 0.37
44 0.4
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.57
50 0.5
51 0.4
52 0.4
53 0.5
6 -0.57
7 -0.87
8 -0.73
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 donor
1 9 cation
1 9 donor
3 1 3 25 anion
3 4 6 32 anion
6 11 12 19 21 30 31 rings
6 22 23 26 27 28 29 rings
6 7 10 16 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
117

> <PUBCHEM_CONFORMER_ID>
000181E800000001

> <PUBCHEM_MMFF94_ENERGY>
96.0241

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17275103903979766149
10100884 174 18194678396851213519
10625338 86 16272211885831869739
11181472 205 9222967988292006966
11315181 36 18201719540824135389
11456790 92 17774995770669139858
12498461 61 17749379357403089794
13782708 43 17385448700098711477
13914758 101 9151174251026716223
14251764 18 17988921162935527101
15183329 4 7925628925795884100
15419008 91 13551755222290246015
1577012 14 16558458708958597660
1754908 1 18410571786545051034
190975 80 18334293180189565604
20105231 36 18335421220051249918
21095123 145 18060138777434539095
21130935 74 18340772546156669047
221357 26 10952045655270833030
23576562 1 10735000947023638369
3383291 50 16226057677553468809
3663271 9 18342460313937803787
3711267 37 15841835568446677472
4169191 19 13110966397115369773
4339292 15 18338223960677996191
4403749 210 17846499206694100039
5937810 71 13254794650620265058
59682541 35 18059851783688557858
68570916 9 18336552710913079661
9953998 17 18409733937816588033

> <PUBCHEM_SHAPE_MULTIPOLES>
588.46
32.43
2.49
1.58
16.52
1.71
0.03
7.14
-14.1
-5.2
-0.66
-1.62
-0.54
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1254.729

> <PUBCHEM_SHAPE_VOLUME>
320.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
