11754819
-OEChem-12232223093D
69 71 0 0 0 0 0 0 0999 V2000
0.1094 2.7246 -0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 1.6154 1.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -1.3131 0.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -0.7301 1.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 3.9056 -0.2831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 1.8122 -1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3356 1.2329 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 0.9717 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 0.6779 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9106 -0.2631 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1069 2.3917 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2171 0.3034 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 1.8690 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6458 1.8615 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 -0.1421 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 0.2376 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 3.2878 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3627 -1.4099 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 3.0221 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 -2.7277 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3844 2.2437 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 1.4282 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7049 -3.8302 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6215 -0.6290 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 -4.3193 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 -3.1950 2.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4272 -0.2880 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3370 -3.2614 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7586 -0.3927 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1268 -2.7388 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9551 1.5035 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5001 -0.0332 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6332 -0.9142 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0938 -3.2219 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -1.6788 -3.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -0.4875 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -0.0427 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9771 4.1915 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 -1.1369 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4613 3.1710 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 -4.6781 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 -3.4776 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 -0.6054 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3126 -1.6793 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 -5.1623 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8038 -4.7216 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4561 -3.5660 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3283 -2.4345 3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -4.0166 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 0.0692 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -2.8864 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2487 -1.4836 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 4.6464 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 1.3920 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6585 0.7542 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4871 2.4556 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 1.1776 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 0.7368 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0045 -0.9127 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8246 0.3565 3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3612 -1.6281 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1866 -0.0893 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0921 -1.4481 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 -3.3497 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 -2.4973 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -4.1673 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4334 -0.7845 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7614 -1.3822 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 -2.0460 -3.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 53 1 0 0 0 0
6 22 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
11754819
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
92
38
57
88
68
15
48
11
59
86
80
2
61
71
60
66
77
22
40
55
10
53
44
26
13
73
39
14
62
17
76
58
4
51
27
34
69
67
28
7
6
23
82
43
83
84
85
3
50
72
56
18
47
74
16
31
32
70
41
25
33
75
89
63
49
52
90
87
5
35
45
36
54
81
21
78
8
9
37
29
65
12
20
46
42
19
79
30
24
91
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.17
10 0.28
11 0.08
12 0.4
13 0.08
14 0.08
15 0.08
16 -0.14
17 -0.15
18 -0.29
19 0.08
2 -0.36
20 -0.28
21 -0.15
22 0.08
23 0.14
24 0.28
25 0.14
26 0.14
27 -0.29
28 -0.29
29 -0.28
3 -0.53
30 -0.28
31 0.28
32 0.14
33 0.14
34 0.14
35 0.14
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.53
50 0.15
51 0.15
52 0.45
53 0.45
54 0.45
6 -0.53
7 0.09
8 -0.14
9 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
3 29 32 33 hydrophobe
3 30 34 35 hydrophobe
4 20 23 25 28 hydrophobe
6 1 7 9 11 12 13 rings
6 7 8 11 14 17 19 rings
6 9 13 15 16 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
35
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
135
> <PUBCHEM_CONFORMER_ID>
00B35D4300000001
> <PUBCHEM_MMFF94_ENERGY>
102.4608
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.033
> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 125 15550479439931024830
10622 236 18188489215294601330
11524674 6 17988922223881808358
11578080 2 17773874392703873353
12156800 1 17197931373386610191
12422481 6 18131075948403729470
12522641 33 18198336257271732485
12597179 24 18197503930942265119
12788726 201 18196941191294827846
13540713 5 17968387831365153852
13692114 37 18341604898608757233
14114207 22 17460302266729084987
15131766 46 15576718095031501766
23598288 3 18408888463906685566
25147074 1 18114187479923545548
3383291 50 18261679190582048275
397830 11 18130780218656845440
4017518 198 18270400464889747222
4403749 210 18272075133458186576
484985 159 18336250327814500279
5080951 261 18265026138241868346
5104073 3 18041858263163665800
513202 73 18339374057486721526
57527452 28 16773224219732741527
6669772 16 18195811761188839039
> <PUBCHEM_SHAPE_MULTIPOLES>
685.07
13.75
5.19
2.12
27.95
2.12
0.51
-0.59
-6.8
-9.11
1.78
0.36
1.6
-1.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
1461.579
> <PUBCHEM_SHAPE_VOLUME>
381.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$