146152585
  -OEChem-06142410143D

 43 45  0     0  0  0  0  0  0999 V2000
    0.6991   -1.1014   -1.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -0.6316    2.3178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -0.4314    1.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -2.4697   -0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    0.0184   -0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    2.7543   -0.3182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -1.1327    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -2.6024    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.3667   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -2.9510   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484   -0.5088    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.5706   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -1.1911   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.1172   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180    0.2713   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -1.9556    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.0375   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -1.1783    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937    1.9044   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    2.4929    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    2.0633   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7504    0.9073   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    3.2125    1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    3.3122    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -3.0839    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -3.0458    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.6959   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    0.6966   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -2.5649   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -4.0402   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -0.1735    1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -1.5619    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -2.8272    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.7958   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.7380   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -2.9653    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759    0.9061   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339   -1.4721    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    2.4094    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.6307   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3111    1.4716   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    3.6812    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    3.8616    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 22  3  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152585

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
55
46
17
73
35
22
86
64
90
24
75
71
56
84
26
31
63
47
40
68
65
34
79
4
85
41
66
23
39
89
57
14
15
53
88
87
52
59
16
33
78
11
62
6
28
42
50
13
44
60
77
54
74
12
67
80
29
7
19
10
81
76
27
61
9
36
91
82
18
72
45
37
49
83
2
43
51
8
5
30
48
20
92
25
38
58
3
69
70
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.3
11 0.2
12 0.71
13 -0.24
14 0.4
15 -0.2
16 -0.15
17 -0.3
18 -0.15
19 -0.14
2 -0.21
20 -0.15
21 0.16
22 -0.18
23 -0.15
24 0.16
3 -0.21
33 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
40 0.15
41 0.18
42 0.15
43 0.15
5 0.05
6 -0.62
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 22 hydrophobe
1 4 donor
1 5 cation
1 6 acceptor
5 5 13 16 17 18 rings
6 6 19 20 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61C8900000001

> <PUBCHEM_MMFF94_ENERGY>
35.1627

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18194989395020516836
10674148 151 13407072532260519194
10759866 29 17823155552117279948
10906281 52 18338536148069008773
11370993 70 17623564663443609025
11646440 116 18340775862329597753
12011746 2 18410578366450824518
12156800 1 17329645164789455302
12507560 18 17821727195828050235
12553582 1 18197807503183010704
12633257 1 18341067275401818747
12769317 202 18116417164860771175
12778500 126 12108337077032708727
12788726 201 18340775832011989092
13134695 92 18411983589271061908
13402501 40 18333728005633216613
13583140 156 18116164444105259483
13965767 371 17768285377726506178
15238133 3 17894634742672331870
16752209 62 18265071153799307974
17093844 170 18261103080522498509
17349148 13 17846226578638238971
17357779 13 18340495469173085460
17492 54 18411145748446439788
17980427 23 17560814241839490475
18219364 16 18264229039456436763
192875 21 18060143149790302379
20691752 17 16753548694443083755
20715895 44 18115584830015625069
20905425 154 17192648498655134158
23419403 2 18265026125130704644
238 59 18200598136977730069
35225 105 17324592810724229306
3524813 1 18113330899702897871
5939293 188 18199201752799364588
70251023 43 17696767566588794215
81228 2 17975439930755649400
8509985 295 18260543415944335898

> <PUBCHEM_SHAPE_MULTIPOLES>
463.13
8.5
3.95
1.54
7.71
1.85
-0.24
-1.25
2.3
-0.91
-0.85
0.74
0.24
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.854

> <PUBCHEM_SHAPE_VOLUME>
258.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
