146149772
  -OEChem-06142410133D

 55 58  0     0  0  0  0  0  0999 V2000
    4.4708   -0.9034   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7720   -1.0850    0.8558 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.6253   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -0.9131   -0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    2.4595   -2.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779    1.2309   -2.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -0.4883    1.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.0020   -1.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -2.4106    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -3.5402    0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -3.4462    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -2.4705   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -2.3073    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -1.2639   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.4286    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -1.4152    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.3354   -1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    0.9616    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    2.0551   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    2.0296   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    2.2214    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -0.4442   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    3.5696    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.7604    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -0.0302    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.4450   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3929    0.4528   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    3.9196    2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -3.3223    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -4.3385   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -4.2077    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   -3.1527    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -2.1015   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -3.4998   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.6237    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -2.5574    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680   -3.2446    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.7458   -2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.1653   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -2.0169    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -0.5680    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.6427   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -0.1786   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    1.1489    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    0.9866    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    3.0343    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086    1.9151   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.4042    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    2.1712   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    4.3829    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.6411    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040   -0.0632    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207    0.8057   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109    0.8141    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    4.0601    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  3  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149772

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
108
77
86
43
17
103
64
78
30
34
28
104
100
84
38
51
99
98
63
102
22
41
11
107
21
96
27
39
29
83
61
106
89
94
24
47
18
31
7
12
20
82
57
91
76
14
56
90
25
53
16
37
48
19
72
92
10
71
26
81
44
69
9
97
33
50
55
65
45
58
105
79
88
42
49
32
15
67
40
23
52
60
95
8
74
2
73
46
87
101
54
70
68
4
35
93
6
85
75
66
36
59
13
62
80
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 -0.2
11 -0.2
12 0.37
13 0.27
14 0.27
15 0.57
16 0.37
17 0.37
18 0.06
19 0.09
2 -0.58
20 0.23
21 0.09
22 0.72
23 0.2
24 -0.2
25 0.16
26 0.16
27 -0.15
28 -0.18
29 0.1
3 -0.81
30 0.1
31 0.1
32 0.1
35 0.37
4 -0.84
5 -0.21
52 0.15
53 0.15
54 0.15
55 0.18
6 -0.21
7 -0.62
8 -0.62
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 28 hydrophobe
1 3 cation
1 8 acceptor
4 4 7 8 22 cation
6 3 4 13 14 16 17 rings
6 7 8 22 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B6118C00000003

> <PUBCHEM_MMFF94_ENERGY>
63.0263

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18340491170006690392
11045977 3 17894353250684810059
11513181 2 17700699454101717694
11578080 2 13480005449344360004
11828532 37 15123501545863032279
12156800 1 17554068553878530404
12293681 160 18125459720112862216
12422481 6 17898256564292289224
12633257 1 17313652862884914218
12769317 202 18334851753276153515
12788726 201 18130525083644552368
13140716 1 18117554239855909590
13583140 156 18267583692651505511
13878862 14 18116692094233346655
14464042 87 18202286875000305825
151778 21 17969508297325847493
15238133 3 18339647866331625660
17844677 252 18262236600181060071
21033648 29 17313654989289274135
21033650 10 15984559840318135323
21344244 78 18194943185119655626
21792934 111 17530974545673975845
21859007 373 16371551606952248959
22122407 14 18341343197882920201
23559900 14 17458352896705439535
2818148 4 17759813542193199886
345986 75 18268700619696167584
3493558 16 17909263577523833633
474 4 18335419092765558295
484985 159 14645229084237500266
513532 50 17775290477986285262
5265222 85 17899143981977189556
57527573 199 18055909047030398440
60111433 81 17773858960892232049
8509985 295 18341048605089669380
9777508 108 17897452915164974243

> <PUBCHEM_SHAPE_MULTIPOLES>
535.49
11
4.92
1.83
18.19
2.6
0.2
-0.71
0.75
-5.48
-2.83
-0.06
1.07
-1.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1109.906

> <PUBCHEM_SHAPE_VOLUME>
301.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
