9799506
-OEChem-09042106283D
49 51 0 1 0 0 0 0 0999 V2000
-4.4093 0.0316 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0690 -2.8635 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8373 -0.7406 -2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4154 2.5290 1.3667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 2.0914 -1.7405 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7576 -1.8786 1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 -0.7753 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5962 -1.9620 -0.3854 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4300 -1.4943 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 -0.4262 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 0.2656 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3750 -1.2755 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0176 0.1301 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 -0.0947 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 1.2484 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 0.8940 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 1.5626 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 1.2289 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 0.4822 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 3.8676 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 0.7384 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3549 0.0505 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -0.6090 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4988 0.0767 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 -1.2601 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6478 -0.5745 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6372 -1.2429 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 -2.5372 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 -1.0874 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7891 -2.3561 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 -1.8423 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8962 -0.4343 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1186 -1.9120 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5385 0.9536 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 0.6018 -1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7484 -0.4308 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 1.7744 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7031 -3.6305 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -1.1762 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6718 -0.2720 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5901 4.2198 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 3.9452 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 4.5038 1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 1.4898 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4565 -0.6304 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 0.5918 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4652 -1.7753 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5447 -0.5540 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4631 -1.7647 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 38 1 0 0 0 0
3 14 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 27 1 0 0 0 0
6 49 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
9799506
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
8
20
23
24
7
10
19
18
4
12
16
28
9
11
21
3
25
2
27
22
17
5
15
13
6
14
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 -0.14
11 0.08
14 0.08
15 -0.15
16 0.09
17 0.08
18 0.47
19 -0.14
2 -0.68
20 0.28
21 -0.18
22 0.03
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
3 -0.53
37 0.15
38 0.4
39 0.45
4 -0.36
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.57
6 -0.53
7 0.28
8 0.28
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
3 7 12 13 hydrophobe
6 1 7 8 9 10 11 rings
6 10 11 14 15 16 17 rings
6 22 23 24 25 26 27 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
21
> <PUBCHEM_CONFORMER_ID>
0095875200000001
> <PUBCHEM_MMFF94_ENERGY>
103.684
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.851
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17060330834828618570
10319926 262 17203336610685945380
10369192 42 8214144070947996923
10674148 151 16153418429032286149
10930396 42 17416940912109901610
11456790 92 18271541874977693083
117089 54 15795700211481755291
12166972 35 18040719194791446236
12236239 1 18408328791256287476
12516196 113 18113619001967354060
12592606 108 18261109712553298875
12596602 18 18410290307748172016
12633257 1 16343416306265239592
12760667 363 18409724062790001863
12788726 201 18411141294560241728
12895836 83 8574425418050087344
12895837 130 10014995696398081002
13533116 47 18334297617286966772
13540713 4 17200811998976922828
13540713 5 17271726389233145029
13583140 156 17273681075999307364
13668630 136 17676207957648231322
14068700 675 18408041814490020920
15064981 194 8645901447867990238
15183329 4 13551184485798193900
15188451 53 18411695466217454224
15348495 7 16558742464600248262
17780758 139 18342734096591034114
17857418 61 18333732420764598922
17913733 40 15267066913199194950
1813 80 18261684713820722900
19784866 240 18040157322500009876
20028762 73 18410575081197183138
20691028 202 12606819485458253338
21033648 29 16056614135683503409
21637258 2 18333728035323284940
21756936 100 11023814085823541700
21792934 111 17917991677013913177
22061861 79 16370445562035493386
22224240 67 15051734183680897701
23198884 109 11746937573053249938
23366157 5 17909265033465499593
23522609 53 17898322496066673276
23559900 14 18263077885084007729
23845131 108 16624364367482467817
2838139 119 10159701274409071834
3004659 81 18259986002614962588
3383291 50 18059297664674168479
3472631 163 9151165472599048458
351380 3 18334294275511993718
392239 28 15769781272938643195
4015057 19 16226062106113234628
4409770 3 18264765472709625237
465052 167 18261114080413395230
5104073 3 17630056090495719691
559249 180 18408322177465282103
57724786 102 13758060932049850834
6058803 2 17484524795983867853
7970288 3 18260543416641090642
9896288 288 18057049003831775280
999808 66 17023197049914213787
> <PUBCHEM_SHAPE_MULTIPOLES>
520.43
17.79
2.61
1.51
19.48
1.8
-0.15
-13.82
4.3
-1.35
0.85
0.09
0.03
-1.33
> <PUBCHEM_SHAPE_SELFOVERLAP>
1128.503
> <PUBCHEM_SHAPE_VOLUME>
285.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$