71418522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 8 36 8 4 5 6 8 5 7 23 11 12 9 10 14 24 15 25 18 26 19 27 14 15 16 28 29 17 30 31 21 32 33 20 34 20 35 39 22 37 38 40 41 42 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 3 4 5 6 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -3.9122 -2.25 -2.3497 -1.0266 -2.0139 -2.8474 0.4006 -2.8121 0.8513 1.3186 -3.5541 -2.6131 3.1376 2.2197 2.6871 4.6163 5.1725 -4.0265 -3.0853 -3.7921 6.6646 7.2148 -2.3453 0.1535 0.9854 -3.7693 -2.0679 2.5587 3.3927 5.1452 4.8032 5.009 4.6302 -4.5801 -2.9037 -4.2163 7.2167 6.8347 -4.1608 7.088 8.2832 6.7058 2.4898 2.0596 0.8148 1.0104 1.3063 -0.5659 0.9127 1.8381 0.4527 1.2802 -1.1188 -1.323 0.7276 0.36 1.1877 0.6266 -0.7436 -2.4289 -2.6332 -3.1859 -0.8471 -2.22 1.662 0.1659 1.6407 -0.5533 -0.907 -0.0007 1.4752 1.4192 0.8189 -0.9203 -1.5329 -2.8585 -3.2225 3.174 -0.0827 -0.6561 -4.2056 -2.4318 -2.271 -3.0045 0.3125 1.8223 -0.1789 -0.6844 -1.4787 -0.0947 -0.4204 0.7605 0.8169 -1.4042 -1.1627 1.053 0.0864 1.0704 -1.1509 0.3603 -0.0335 -1.0829 1.1328 0.0648 0.2816 -0.0702 -2.4218 1.5987 -2.3745 -2.0652 1.8956 2.0379 -1.9258 -0.1842 1.4246 -1.1041 0.5027 -1.9127 2.0269 0.9463 -0.2775 1.3476 0.1274 -1.1367 0.1617 0.499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441C29A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.9863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.5 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11036077 4 18341901744792885577 11315181 36 18341888598051284780 11393246 34 18413105035803617494 11405975 8 18342461426413812200 11545043 162 18131627881575430866 11796584 16 18270963432655455342 12363563 72 18054511576261690959 12553582 1 17022897947964555600 12596602 18 18202275902023054824 12616971 3 17530976756817222948 12760667 363 18340766044003268879 12916754 54 18261392299261686876 12969540 37 17042882967832651759 13009979 54 18335430096403153380 13544653 18 18123469646904756733 13583140 156 17203603766442118976 14178342 30 18270694090175366125 14251740 79 18187364354537963594 14251751 18 18411983568476882990 14420673 8 18269559330489840398 14739800 52 10303531650972691566 14844126 61 18202279217163216007 14950920 106 16916505985883089770 15537594 2 17386288684475602474 17093844 174 17988071206846861392 17780758 139 18271806792064348464 17844677 252 18060137670019038576 17870717 6 17676478480126125127 18927931 339 18130792282186011262 19141452 34 18262241014790164492 200 152 17823129189296799685 20775438 99 16321166885245942507 22393880 68 17458609155880954950 23379529 103 17897452919792094794 23466295 7 17387429027983493651 23503958 8 18412263951882638280 23559900 14 18266446775694794609 25122255 55 18412829084233853766 312423 11 18261965166294614220 312425 54 18341043018185991666 4073 2 18413108334622850026 463206 1 18050280676756449311 484985 159 18411697690900315543 5104073 3 18131069346880428416 5486654 36 18334303075456768041 559249 180 18336544928368749685 5924683 9 18412261761433453933 59755656 520 18339073771196534101 7970288 3 18050004694779159647 9981440 41 16844450419138010965 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.01 13.2 3.02 1.36 26.39 1.68 -0.02 10.11 -0.03 -3.49 -0.23 -0.92 -0.31 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 950.909 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 41 7 23 33 45 47 44 8 27 25 29 46 34 42 43 3 40 6 16 35 26 38 10 22 12 13 20 19 17 31 30 15 9 21 24 18 11 5 14 28 36 4 32 39 2 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.11 34 0.15 35 0.15 36 0.5 39 0.15 4 -0.07 5 -0.19 6 -0.03 7 0.03 8 0.72 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 3 1 2 8 anion 6 6 11 12 18 19 20 rings 6 7 9 10 13 14 15 rings 22 1 0 1 0 0 0 0 1 1