| 10461815 |
| -OEChem-10052115113D |
|
|
| 77 82 0 1 0 0 0 0 0999 V2000 |
| -8.8522 0.2339 -2.1314 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9746 -3.1451 1.0355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0468 0.5219 0.3202 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1526 -1.5200 1.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1933 2.5608 -0.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.8107 -0.0928 1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.1585 1.4460 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.5305 0.2858 0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.5867 -1.3605 -1.0995 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6976 1.0609 2.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.9949 3.0998 -1.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.9563 0.0212 0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0 |
| 7.1694 -1.1502 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4954 1.3373 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3100 1.9027 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1194 1.5158 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.8249 -2.1764 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.2501 -2.0759 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.2841 -2.5801 -2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.5625 -2.5175 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7517 -0.4924 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3987 -0.0148 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2185 -0.3171 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.0474 0.8390 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1819 0.3612 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1181 -1.1985 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8567 1.4753 3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1965 0.4636 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.7827 1.3649 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1997 1.5306 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2723 2.5967 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0127 2.3963 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3450 0.8769 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5702 1.3173 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.4708 3.0473 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.6324 2.3920 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2637 -0.7798 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.5184 -1.5172 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.7403 -1.1119 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4652 -2.6095 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.9088 -1.7991 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6338 -3.2966 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -9.8556 -2.8916 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.4105 -0.1988 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6584 -0.9245 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6881 -2.0610 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.3926 1.2455 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.7353 2.0162 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3792 2.9828 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2366 1.4216 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2102 1.3508 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.9215 2.2756 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6556 -1.6175 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.1905 -3.0722 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.6806 -2.9584 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 9.4276 -1.4413 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.9390 -1.8771 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.4682 -3.5801 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 10.8905 -3.4856 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 11.3560 -1.7876 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1671 1.6523 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9068 -1.9577 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.2095 -0.6104 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1583 -1.7248 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6174 0.7848 3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2399 1.7852 4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3653 2.3617 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8304 -0.2493 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.2853 0.0453 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8205 3.8750 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5167 3.8738 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5859 2.7259 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2923 -0.3365 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3738 -1.4146 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.8690 -1.4963 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.6097 -4.1499 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -10.7655 -3.4266 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 39 1 0 0 0 0 |
| 2 40 1 0 0 0 0 |
| 3 6 2 0 0 0 0 |
| 3 7 2 0 0 0 0 |
| 3 34 1 0 0 0 0 |
| 3 37 1 0 0 0 0 |
| 4 21 2 0 0 0 0 |
| 5 32 2 0 0 0 0 |
| 8 12 1 0 0 0 0 |
| 8 16 1 0 0 0 0 |
| 8 21 1 0 0 0 0 |
| 9 13 1 0 0 0 0 |
| 9 17 1 0 0 0 0 |
| 9 18 1 0 0 0 0 |
| 10 24 1 0 0 0 0 |
| 10 25 1 0 0 0 0 |
| 10 61 1 0 0 0 0 |
| 11 31 1 0 0 0 0 |
| 11 32 1 0 0 0 0 |
| 11 70 1 0 0 0 0 |
| 12 13 1 0 0 0 0 |
| 12 14 1 0 0 0 0 |
| 12 44 1 0 0 0 0 |
| 13 45 1 0 0 0 0 |
| 13 46 1 0 0 0 0 |
| 14 15 1 0 0 0 0 |
| 14 47 1 0 0 0 0 |
| 14 48 1 0 0 0 0 |
| 15 16 1 0 0 0 0 |
| 15 49 1 0 0 0 0 |
| 15 50 1 0 0 0 0 |
| 16 51 1 0 0 0 0 |
| 16 52 1 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 17 53 1 0 0 0 0 |
| 17 54 1 0 0 0 0 |
| 18 20 1 0 0 0 0 |
| 18 55 1 0 0 0 0 |
| 18 56 1 0 0 0 0 |
| 19 20 1 0 0 0 0 |
| 19 57 1 0 0 0 0 |
| 19 58 1 0 0 0 0 |
| 20 59 1 0 0 0 0 |
| 20 60 1 0 0 0 0 |
| 21 22 1 0 0 0 0 |
| 22 23 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 23 25 2 0 0 0 0 |
| 23 26 1 0 0 0 0 |
| 24 27 1 0 0 0 0 |
| 25 28 1 0 0 0 0 |
| 26 62 1 0 0 0 0 |
| 26 63 1 0 0 0 0 |
| 26 64 1 0 0 0 0 |
| 27 65 1 0 0 0 0 |
| 27 66 1 0 0 0 0 |
| 27 67 1 0 0 0 0 |
| 28 29 2 0 0 0 0 |
| 28 68 1 0 0 0 0 |
| 29 30 1 0 0 0 0 |
| 29 32 1 0 0 0 0 |
| 30 31 2 0 0 0 0 |
| 30 33 1 0 0 0 0 |
| 31 35 1 0 0 0 0 |
| 33 34 2 0 0 0 0 |
| 33 69 1 0 0 0 0 |
| 34 36 1 0 0 0 0 |
| 35 36 2 0 0 0 0 |
| 35 71 1 0 0 0 0 |
| 36 72 1 0 0 0 0 |
| 37 38 1 0 0 0 0 |
| 37 73 1 0 0 0 0 |
| 37 74 1 0 0 0 0 |
| 38 39 2 0 0 0 0 |
| 38 40 1 0 0 0 0 |
| 39 41 1 0 0 0 0 |
| 40 42 2 0 0 0 0 |
| 41 43 2 0 0 0 0 |
| 41 75 1 0 0 0 0 |
| 42 43 1 0 0 0 0 |
| 42 76 1 0 0 0 0 |
| 43 77 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 10461815 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1.2 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 57 |
| 7 |
| 47 |
| 79 |
| 84 |
| 33 |
| 56 |
| 24 |
| 95 |
| 25 |
| 69 |
| 87 |
| 45 |
| 74 |
| 71 |
| 83 |
| 49 |
| 58 |
| 16 |
| 48 |
| 52 |
| 63 |
| 101 |
| 30 |
| 37 |
| 93 |
| 35 |
| 36 |
| 31 |
| 78 |
| 18 |
| 44 |
| 54 |
| 38 |
| 64 |
| 85 |
| 43 |
| 97 |
| 73 |
| 8 |
| 82 |
| 28 |
| 65 |
| 68 |
| 20 |
| 70 |
| 42 |
| 50 |
| 29 |
| 75 |
| 62 |
| 72 |
| 14 |
| 91 |
| 19 |
| 86 |
| 41 |
| 9 |
| 32 |
| 34 |
| 13 |
| 89 |
| 100 |
| 15 |
| 92 |
| 51 |
| 94 |
| 5 |
| 3 |
| 60 |
| 4 |
| 6 |
| 27 |
| 77 |
| 17 |
| 81 |
| 11 |
| 39 |
| 53 |
| 90 |
| 96 |
| 61 |
| 76 |
| 22 |
| 12 |
| 59 |
| 40 |
| 46 |
| 80 |
| 10 |
| 67 |
| 88 |
| 23 |
| 99 |
| 21 |
| 55 |
| 26 |
| 98 |
| 66 |
| 2 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 48 |
| 1 -0.18 |
| 10 0.03 |
| 11 -0.55 |
| 12 0.3 |
| 13 0.27 |
| 16 0.3 |
| 17 0.27 |
| 18 0.27 |
| 2 -0.18 |
| 21 0.72 |
| 22 -0.09 |
| 23 -0.18 |
| 24 -0.33 |
| 25 -0.2 |
| 26 0.18 |
| 27 0.18 |
| 28 -0.11 |
| 29 -0.01 |
| 3 1.2 |
| 30 0.03 |
| 31 0.12 |
| 32 0.62 |
| 33 -0.15 |
| 34 -0.01 |
| 35 -0.15 |
| 36 -0.15 |
| 37 0.25 |
| 38 -0.14 |
| 39 0.18 |
| 4 -0.57 |
| 40 0.18 |
| 41 -0.15 |
| 42 -0.15 |
| 43 -0.15 |
| 5 -0.57 |
| 6 -0.65 |
| 61 0.27 |
| 68 0.15 |
| 69 0.15 |
| 7 -0.65 |
| 70 0.37 |
| 71 0.15 |
| 72 0.15 |
| 75 0.15 |
| 76 0.15 |
| 77 0.15 |
| 8 -0.66 |
| 9 -0.81 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 10.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 14 |
| 1 10 cation |
| 1 10 donor |
| 1 11 donor |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 acceptor |
| 1 7 acceptor |
| 1 9 cation |
| 5 10 22 23 24 25 rings |
| 5 11 29 30 31 32 rings |
| 5 8 12 14 15 16 rings |
| 5 9 17 18 19 20 rings |
| 6 30 31 33 34 35 36 rings |
| 6 38 39 40 41 42 43 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 43 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 1 |
|
|
| > <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> |
| 4 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 009FA27700000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 106.9766 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 71.156 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10029044 110 12396294851135733647 |
| 10258705 36 18201726132571112390 |
| 10280341 67 10231766574383174611 |
| 10429389 143 12035451640252967366 |
| 10533779 1 11167676356867704699 |
| 11411753 29 18059568083719140456 |
| 11456790 92 12103559814478694503 |
| 11475781 23 8358266985664938561 |
| 11478447 183 17894909629585734103 |
| 11607047 74 18266180729085286588 |
| 12013929 2 18059287657695455857 |
| 12522641 126 17677620945532412461 |
| 13782708 43 18271512114073210115 |
| 15392192 29 18113346310878947329 |
| 16991971 28 18261111906859327773 |
| 16992752 21 18187361043904200669 |
| 20105231 36 17775564243127836959 |
| 2026 5 18130227056549393382 |
| 21781051 124 18130787859039992214 |
| 21792938 703 18188218692737781323 |
| 23569917 315 18130516224229515886 |
| 23576562 1 17241329230668383847 |
| 306946 40 12107790713821568870 |
| 393628 179 8214151746471896447 |
| 397638 26 12175626191940702381 |
| 4149490 64 18131064936555293186 |
| 4339292 15 18410855452055711778 |
| 4461854 278 18201441449923692415 |
| 4516262 110 14490480773223889338 |
| 45377200 153 18272929436049085198 |
| 4625314 4 18408039615387572813 |
| 49967989 163 17458635548724586651 |
| 5028188 123 18410295774445454652 |
| 5372103 7 12468356855751314954 |
| 54039377 194 18262235630035311799 |
| 57035037 87 8142083156937324166 |
| 6058803 2 16592221283253051840 |
| 6691757 9 12319444447199880913 |
| 9937071 3 17489587836355040678 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 849.11 |
| 38.8 |
| 3.81 |
| 2.13 |
| 9.32 |
| 0.77 |
| -0.99 |
| 41.87 |
| 16.99 |
| -2.8 |
| 1.12 |
| 2.9 |
| -0.32 |
| 4.75 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1829.208 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 473.8 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
