10839101
-OEChem-03252315043D
65 70 0 1 0 0 0 0 0999 V2000
1.0351 0.1512 0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3199 0.9032 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7057 1.3072 -0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 -1.6965 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 1.9868 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0194 -3.7076 0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5351 -3.1313 0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0908 -2.7417 0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3853 -1.2563 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7908 -3.1056 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -0.3254 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3081 -2.1017 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -0.8084 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7118 -0.8033 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 -3.2044 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 1.0453 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9987 0.5621 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9643 1.4902 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7181 -2.5508 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7479 -1.5265 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 -0.2143 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6910 2.2979 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3282 0.7769 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 2.9103 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5506 3.2825 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4068 2.6992 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 0.4275 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9790 -2.5781 -2.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1004 -1.8673 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6163 2.4642 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4750 2.5702 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 -0.8887 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 2.1575 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8866 -4.1251 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 3.0502 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0914 3.0720 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0504 3.4786 0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 -3.2828 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4686 -4.1139 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 -3.1432 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 3.6514 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 4.3428 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0739 -2.9225 -3.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -2.8655 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0650 -1.4899 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0138 3.4823 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4614 1.7679 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 2.2304 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8662 3.5930 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8422 2.4133 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3176 1.8757 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1198 -1.1504 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 2.4542 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6491 -4.5731 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 -4.4533 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 4.0814 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 -1.2017 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 1.5822 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 4.1368 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1615 2.8351 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6747 2.4926 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1200 3.2501 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6053 3.1934 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9379 4.5614 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 -3.7320 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 57 1 0 0 0 0
5 16 1 0 0 0 0
5 58 1 0 0 0 0
6 19 2 0 0 0 0
7 29 1 0 0 0 0
7 65 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 38 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
14 17 2 0 0 0 0
15 28 1 0 0 0 0
15 34 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 27 2 0 0 0 0
23 33 1 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 32 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 32 2 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
10839101
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.16
10 0.14
11 0.03
12 -0.12
13 0.05
14 0.08
15 -0.28
16 0.08
17 0.08
18 0.03
19 0.47
2 -0.36
20 0.09
21 0.08
22 0.42
23 0.03
24 -0.18
25 -0.29
26 0.42
27 0.08
28 0.14
29 0.08
3 -0.36
32 -0.15
33 -0.18
34 -0.3
35 -0.29
4 -0.53
41 0.15
42 0.15
5 -0.53
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.45
58 0.45
6 -0.57
65 0.45
7 -0.53
8 0.28
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
3 22 30 31 hydrophobe
3 26 36 37 hydrophobe
6 1 12 13 19 20 21 rings
6 2 17 18 22 24 25 rings
6 20 21 23 27 29 32 rings
6 3 23 26 27 33 35 rings
6 8 9 10 11 12 13 rings
6 9 11 14 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
37
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
440
> <PUBCHEM_CONFORMER_ID>
00A5643D00000002
> <PUBCHEM_MMFF94_ENERGY>
125.1862
> <PUBCHEM_FEATURE_SELFOVERLAP>
76.254
> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18408605868033954586
10190206 1 18269828890889103621
10411042 1 17542784210267151898
10439779 11 18265046011214614824
10675989 125 18337955567485808192
10906281 52 18129670678185571593
1100329 8 18337107848611035882
11479125 193 18116128031572945525
11513181 2 18272655631809684199
11621639 179 18043251232794837172
12107183 9 18265045830719986826
12788726 201 18122051272125188154
13540713 5 18337375128657964802
14117953 113 18124873452111285798
14394314 77 18411425011985537369
14790565 3 18339362946780106801
15001296 14 18334856082640156720
15131766 46 16516838981343932774
15276724 80 18269274728581707335
15320467 1 17112135694554832260
15400415 2 18408886260868329792
15705408 1 16758288672402449599
15840311 113 18262242114950625901
18681886 176 18196082240574330346
19053607 189 18265608965748048032
19319366 153 18335135358635953011
20511986 3 18334284392423227372
20715895 44 18409445856647374576
21033648 144 18187922842642674605
21033648 29 16950556650109394567
21133410 127 17894631444449478284
21716022 299 14762099559356055095
21781055 127 17344923918439799882
21792965 11 15951912389394459869
22122407 14 18263089837824628987
22311459 1 18120377819780189355
22393880 68 18270126833176835900
23516275 100 17046815903255636816
23522609 53 17916317043812371593
23559900 14 18342454799600917466
23569914 152 17628098710653408444
24771293 8 18339342138671438666
249057 3 18340206268220485894
335352 9 18265052427911332214
3388396 114 17116067543745412029
350125 39 18335984147120618248
397830 11 17749972006860125593
4073 2 18040443217045645176
44249763 50 17558541655059689192
5104073 3 18113617893369842258
5171179 24 17483953044756468057
563151 97 18263362671917911740
6036956 94 17757557734347164557
6058803 2 18338497716797362674
6371009 1 18195516004987076353
6898599 12 18341894151201158965
7288768 16 17822010964296237314
9981440 41 18189338029712757650
> <PUBCHEM_SHAPE_MULTIPOLES>
720.36
15.28
5.73
1.21
1.83
1.26
0.6
-17.4
0.85
-0.36
0.92
-0.21
0.55
-2.92
> <PUBCHEM_SHAPE_SELFOVERLAP>
1628.882
> <PUBCHEM_SHAPE_VOLUME>
375.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$