146149819
  -OEChem-06142410143D

 44 47  0     0  0  0  0  0  0999 V2000
    7.4922    0.8819    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.5979   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -2.7329   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.2607    2.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.7089    1.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.8319   -1.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.1588   -0.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -0.0469    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -1.4388    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520    0.7134    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -1.4655   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101    0.3100    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168   -0.2239    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879   -0.8675    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1529    0.7792   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7829   -0.3276    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.4504    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.3520   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.4979   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2006    1.0925    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709    1.5927   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430    0.1419   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    1.3677   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -0.7313   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -1.0727   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0946    1.7297   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -1.9932    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3238   -1.9807    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7521    0.5671   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6032    1.7917    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.9417   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -2.5028   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118    0.4547    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2930   -0.7566    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.1664   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494   -0.5011    2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548   -1.9597    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298   -0.1098    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -1.0501    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -1.2253    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9761    2.3771   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.9964   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.0573   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8875    2.2949   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  3  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149819

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.09
11 0.3
12 0.2
13 -0.14
14 0.14
15 0.08
16 0.28
17 -0.15
18 0.05
19 0.71
2 -0.02
20 -0.2
21 -0.15
22 0.23
23 -0.15
24 0.05
25 -0.15
26 -0.18
3 -0.57
35 0.37
4 -0.21
40 0.15
41 0.15
42 0.15
43 0.15
44 0.18
5 -0.21
6 -0.73
7 -0.41
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 26 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
5 1 13 14 15 16 rings
5 2 7 22 24 25 rings
6 13 15 17 18 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
08B611BB00000001

> <PUBCHEM_MMFF94_ENERGY>
45.1134

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18333734619386999437
10076449 9 11959724989599834701
10533779 47 17168717310997765481
10580692 12 18201722800382520710
10674148 151 13767925715460903333
11089746 13 17632573885865011218
11524674 6 16515401897791778219
117089 54 10810503349974168561
12107183 9 18335138704483645094
12236239 1 18336827588983352174
12838862 33 18201991106863011761
13673619 4 13262396678562902855
13690498 29 9223234010356474251
13782708 43 14851878188820534672
13947920 75 16845566522741124285
150020 25 14117508845127431149
15131766 46 17535203455075960084
15142383 8 18335139791448234444
15183329 4 11887678372849416702
15352257 5 14923936843594098288
15461852 350 17346595318132789695
1577012 14 18409731806594827366
1818759 1 11169914961934752801
18335252 98 13045939102116432560
18643901 69 13262396644187106179
19489759 90 17346882286009031790
20105231 36 16443062782023044602
2026 5 13696405744613935048
20554085 129 17704064079973743267
21033648 29 16199854151670259746
21049683 271 11023818479680976739
21130935 74 18339073895982927986
21150785 3 12103844557550620364
21267235 1 17894907413883645222
21298829 104 18200884972622765729
21344244 181 15285353986714435336
21403212 168 18335419045837221243
21591340 7 18410851075905738079
21623969 137 17240201037054053922
2303208 19 15936404551157502642
23035841 295 13045943512525528019
23081809 10 18337669845113288262
23198884 109 14405194954201363587
23522609 53 18116172110985633076
246663 6 12973605525842751929
24893992 56 18201435918236877603
2838139 119 15626223520167546938
3178227 256 17168140149071180226
397830 11 15286208435765685636
4325135 7 11959729374096948401
44880568 143 14907914755537685881
5104073 3 18191864733651531162
54039377 194 7997964683501617609
5470011 282 11815897842762256889
59755656 520 18114459050484482531
6058803 2 17902514023380242294
6371009 1 18202289100094402833
7226269 152 17989490735912836544
999808 66 16370441146951655346

> <PUBCHEM_SHAPE_MULTIPOLES>
497.54
25.88
1.72
1.3
17.13
0.39
0.36
-10.97
7.86
0.95
-0.5
-0.03
0.1
-1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.343

> <PUBCHEM_SHAPE_VOLUME>
274.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
