| 20579089 |
| -OEChem-10052115143D |
|
|
| 63 66 0 1 0 0 0 0 0999 V2000 |
| -6.3361 1.6568 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2071 2.4858 1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5140 3.4403 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.7234 -0.0517 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1543 1.3892 -0.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2305 -1.6504 -1.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1993 -2.0982 0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5444 -2.0299 0.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4943 -4.1271 0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0576 1.9903 0.1865 C 0 0 2 0 0 0 0 0 0 0 0 0 |
| 4.7037 1.4146 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8682 -0.7026 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1768 -0.0593 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.0847 3.5058 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.5183 -0.7597 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0007 4.1843 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.6902 -0.4968 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4893 -1.1928 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1580 -2.1173 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0547 -2.3078 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0822 -2.8546 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0901 -4.2331 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3539 -2.7893 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.3372 -4.8212 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7903 -0.6455 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.8706 0.2497 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9533 -0.1683 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.1966 1.2038 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.1138 1.6220 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2769 2.0990 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.4830 1.8130 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0449 1.9160 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.0226 4.1350 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2114 1.7676 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9125 1.8073 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4662 1.7225 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7663 -0.6234 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9028 -1.7689 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3666 -0.2918 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0059 -0.4850 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 8.0430 1.7838 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0581 3.8987 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9666 3.7731 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0035 4.0048 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1560 5.2686 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0154 3.8551 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9541 0.2111 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8269 -1.0071 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8570 -3.0102 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8124 -4.8317 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4441 -5.8994 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3734 -2.6091 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0074 -0.1507 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6731 -0.8616 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7779 0.8508 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.2849 2.5366 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.3053 2.1875 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2970 1.3042 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4380 1.3741 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4313 2.7468 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9329 4.0528 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.4813 3.7450 -2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.2879 5.1910 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 28 1 0 0 0 0 |
| 1 31 1 0 0 0 0 |
| 2 29 1 0 0 0 0 |
| 2 32 1 0 0 0 0 |
| 3 30 1 0 0 0 0 |
| 3 33 1 0 0 0 0 |
| 4 11 1 0 0 0 0 |
| 4 12 1 0 0 0 0 |
| 4 15 1 0 0 0 0 |
| 5 10 1 0 0 0 0 |
| 5 13 1 0 0 0 0 |
| 5 41 1 0 0 0 0 |
| 6 15 2 0 0 0 0 |
| 6 20 1 0 0 0 0 |
| 7 21 2 0 0 0 0 |
| 7 23 1 0 0 0 0 |
| 8 23 1 0 0 0 0 |
| 8 25 1 0 0 0 0 |
| 8 52 1 0 0 0 0 |
| 9 23 2 0 0 0 0 |
| 9 24 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 10 14 1 0 0 0 0 |
| 10 34 1 0 0 0 0 |
| 11 35 1 0 0 0 0 |
| 11 36 1 0 0 0 0 |
| 12 13 1 0 0 0 0 |
| 12 37 1 0 0 0 0 |
| 12 38 1 0 0 0 0 |
| 13 39 1 0 0 0 0 |
| 13 40 1 0 0 0 0 |
| 14 16 1 0 0 0 0 |
| 14 42 1 0 0 0 0 |
| 14 43 1 0 0 0 0 |
| 15 17 1 0 0 0 0 |
| 16 44 1 0 0 0 0 |
| 16 45 1 0 0 0 0 |
| 16 46 1 0 0 0 0 |
| 17 18 2 0 0 0 0 |
| 17 47 1 0 0 0 0 |
| 18 19 1 0 0 0 0 |
| 18 48 1 0 0 0 0 |
| 19 20 2 0 0 0 0 |
| 19 21 1 0 0 0 0 |
| 20 49 1 0 0 0 0 |
| 21 22 1 0 0 0 0 |
| 22 24 2 0 0 0 0 |
| 22 50 1 0 0 0 0 |
| 24 51 1 0 0 0 0 |
| 25 26 2 0 0 0 0 |
| 25 27 1 0 0 0 0 |
| 26 29 1 0 0 0 0 |
| 26 53 1 0 0 0 0 |
| 27 28 2 0 0 0 0 |
| 27 54 1 0 0 0 0 |
| 28 30 1 0 0 0 0 |
| 29 30 2 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 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 20579089 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 9 |
| 24 |
| 47 |
| 18 |
| 54 |
| 58 |
| 14 |
| 23 |
| 42 |
| 55 |
| 51 |
| 17 |
| 4 |
| 30 |
| 15 |
| 59 |
| 50 |
| 16 |
| 22 |
| 56 |
| 39 |
| 33 |
| 34 |
| 49 |
| 57 |
| 28 |
| 53 |
| 45 |
| 46 |
| 37 |
| 26 |
| 25 |
| 44 |
| 21 |
| 29 |
| 8 |
| 3 |
| 19 |
| 32 |
| 38 |
| 43 |
| 11 |
| 52 |
| 7 |
| 27 |
| 20 |
| 10 |
| 13 |
| 31 |
| 36 |
| 12 |
| 2 |
| 48 |
| 6 |
| 35 |
| 40 |
| 5 |
| 41 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 39 |
| 1 -0.36 |
| 10 0.27 |
| 11 0.37 |
| 12 0.37 |
| 13 0.27 |
| 15 0.41 |
| 17 -0.15 |
| 18 -0.15 |
| 2 -0.36 |
| 20 0.16 |
| 21 0.31 |
| 22 -0.15 |
| 23 0.72 |
| 24 0.16 |
| 25 0.1 |
| 26 -0.15 |
| 27 -0.15 |
| 28 0.08 |
| 29 0.08 |
| 3 -0.36 |
| 30 0.08 |
| 31 0.28 |
| 32 0.28 |
| 33 0.28 |
| 4 -0.84 |
| 41 0.36 |
| 47 0.15 |
| 48 0.15 |
| 49 0.15 |
| 5 -0.9 |
| 50 0.15 |
| 51 0.15 |
| 52 0.4 |
| 53 0.15 |
| 54 0.15 |
| 6 -0.62 |
| 7 -0.62 |
| 8 -0.6 |
| 9 -0.62 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 9.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 14 |
| 1 1 acceptor |
| 1 16 hydrophobe |
| 1 2 acceptor |
| 1 3 acceptor |
| 1 5 cation |
| 1 5 donor |
| 1 7 acceptor |
| 1 8 donor |
| 3 4 6 15 cation |
| 4 7 8 9 23 cation |
| 6 25 26 27 28 29 30 rings |
| 6 4 5 10 11 12 13 rings |
| 6 6 15 17 18 19 20 rings |
| 6 7 9 21 22 23 24 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 33 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 1 |
|
|
| > <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> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 013A031100000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 138.0335 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 71.055 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 100830 39 18338239370767075698 |
| 10411042 1 17761496194100021419 |
| 10675989 125 17760646962916206409 |
| 10864689 126 18264774264375480268 |
| 11135609 187 18338233740281774457 |
| 12061779 8 16734983213713208228 |
| 12107183 9 18261944138894758842 |
| 12925494 130 18339921627694518584 |
| 13150687 139 18338522945766938838 |
| 1361 2 18336828593853244801 |
| 13947920 24 18343306997730661826 |
| 13947947 74 18272083869353757521 |
| 14347329 18 18411695487328554306 |
| 14739800 52 18334849528989711050 |
| 14790565 3 18337953389625769090 |
| 14931854 50 18129941157465749213 |
| 14932702 115 18128546044677416352 |
| 15320467 1 18410575085064791588 |
| 15400415 2 18337671914792451269 |
| 15419008 42 18131361774329991534 |
| 15538507 32 18340484573353109057 |
| 15890870 6 18409729539084118957 |
| 16758388 162 18187919522696251826 |
| 16992787 43 18340770348262087025 |
| 18608769 82 18411423942923152931 |
| 19053607 189 18121202196120151137 |
| 20511986 3 17749095691032428929 |
| 21133410 127 17825672149006951141 |
| 21133410 221 17413278585350079112 |
| 21792964 463 17536036911561535204 |
| 23522609 53 17557704656777112273 |
| 23559900 14 18271236231345236497 |
| 23569914 2 17555692785967330760 |
| 2838139 119 18411417324009024790 |
| 3418910 222 17396996020759425076 |
| 3493558 16 18120382214112202772 |
| 3918712 181 18337101277237564141 |
| 4144715 1 18190470544492331738 |
| 4173938 77 17191532009074800721 |
| 44249763 50 17487325187506446746 |
| 4756261 7 17912120238157062897 |
| 5265222 85 18410852175153991969 |
| 5283173 99 18340209708578824674 |
| 5372103 7 17387110011398606493 |
| 563151 74 16443063855063112339 |
| 6036956 94 18337118954980563125 |
| 6327066 14 18335699425544673599 |
| 6700243 42 17335103351438693430 |
| 7288768 16 18040156197625539835 |
| 7808743 9 18409445920666013794 |
| 7970288 3 9727341437941479901 |
| 9961470 85 18194957667781473861 |
| 9981440 41 18335144142277077443 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 631.63 |
| 18.27 |
| 6.33 |
| 1.04 |
| 12.28 |
| 1.72 |
| -0.09 |
| -19.79 |
| 4.68 |
| -2.5 |
| -0.2 |
| -0.1 |
| -0.43 |
| 1.81 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1350.753 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 347.8 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
