146149826
  -OEChem-06142410143D

 42 43  0     0  0  0  0  0  0999 V2000
   -6.0534    0.4788   -0.0280 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    0.9160    1.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791   -0.6622    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110    1.5308   -1.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.8810    0.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -1.4557   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.9624   -0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -1.3597   -0.0653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    1.2172    1.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -0.4501    0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    0.4778    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.0550   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    1.5398    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.0153    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280    0.0795   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -0.1761   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.6942    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493   -0.0782   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    0.6399   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -1.3112    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400    0.4547   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -2.4953    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5394    0.8387   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -0.0927    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    0.9766    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.0854   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -0.5329   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    2.1506   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    2.2069    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672   -1.0458    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1415    0.5903    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.7343   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.8427   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    0.7721   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683    1.6433   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -2.1518    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -2.9127   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -3.2496    0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281   -2.1613    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4596    2.0506    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9633    1.3166    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257    1.1794   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 21  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  3  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149826

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.5
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.24
16 -0.33
17 0.57
18 -0.06
19 -0.15
2 -0.57
20 -0.3
21 -0.2
22 0.26
23 -0.18
3 -0.65
32 0.37
35 0.15
36 0.15
4 -0.65
40 0.42
41 0.42
42 0.18
5 -0.21
6 -0.21
7 -0.73
8 0.05
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 cation
1 9 donor
5 8 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B611C200000001

> <PUBCHEM_MMFF94_ENERGY>
24.97

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18410008853497666108
10299344 5 18333732429343873590
10319688 140 17416696752616739318
10968037 39 18342175570274586165
11089746 13 16559027203329779761
11135926 11 18261659421138449102
11315181 36 18131073761452570113
12011746 2 17846499240589705134
12166972 35 12967122830749649698
12516196 113 17989202655455960904
12788726 201 17988081088959987472
12838862 33 18341313553596227106
13073987 5 14490739127684893380
13533116 47 17846215497406460750
13914758 101 15410622453840308155
14251764 18 18342454837617085603
14528608 73 8142077672279865723
14617045 38 18409729556296032766
14856354 85 14779556660716089955
15183329 4 18271803497856022665
15461852 350 16845285060628554285
15537594 2 17603860109161225234
18006028 8 17132114645685938472
1813 80 16877942724398813973
19489759 90 13183021826357775191
21279426 13 18196370308684159573
21315763 129 10087922981925747195
21521721 280 18340767148421560040
21792961 116 18342453687336016196
2215653 11 18272083877415697239
23035841 295 18408038516508564298
23559900 14 18272362122339806424
23590187 156 8142088658779633660
249057 3 18335702779966781884
3004659 81 18408881858542688784
335352 9 18411979191166230101
3545911 37 18411978070301149720
4017518 198 16272212998655583828
4073 2 18114464586538662746
4325135 7 18040716974825850668
54446538 1 9511461130469132090
6081469 158 13686302357128060762
7226269 152 17917713466264932593

> <PUBCHEM_SHAPE_MULTIPOLES>
434.67
21.46
1.67
1
16.74
0.8
-0.13
-4.75
1.27
-0.88
-0.13
-0.32
-0.25
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.612

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
