16415329 -OEChem-04252412223D 53 55 0 0 0 0 0 0 0999 V2000 -0.4544 1.2424 -2.5737 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 1.3827 -1.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -3.6145 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 -1.1133 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 -0.0219 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 1.6310 1.0949 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 2.0513 -0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 -0.4413 2.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 0.7107 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -1.2875 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 2.9125 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 1.8916 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 2.2920 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -2.3900 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -0.9669 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 1.1053 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 1.5001 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -3.1723 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -1.7490 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 1.9212 -2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -2.8517 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 0.1765 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 1.6527 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 -0.2051 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 0.3423 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 1.2713 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -3.2299 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 -1.6247 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7131 0.5845 2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -0.0485 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -1.0723 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 1.2889 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 0.3262 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 3.5206 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 3.6050 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 2.1233 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 -2.6483 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -0.1151 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 -4.0296 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -1.4522 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 2.0110 -3.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 -0.2719 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 2.3801 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6356 1.7378 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -3.9477 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5519 -2.2427 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -3.2931 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -0.8360 -2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 -2.2028 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 -2.3219 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6733 0.1802 3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 1.6683 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 0.3163 3.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 7 13 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 16415329 > 1.2 > 1 24 34 120 36 110 115 84 137 98 147 39 109 71 9 87 22 45 16 46 76 2 85 77 43 113 140 131 74 20 97 129 108 3 101 123 54 31 83 118 17 138 47 41 119 37 29 103 146 94 35 44 62 105 135 107 95 26 13 50 124 100 116 4 80 148 79 33 127 89 5 53 14 136 56 88 57 132 61 49 126 144 55 143 42 66 104 15 150 149 130 7 8 27 23 70 78 32 25 111 112 28 117 81 30 19 128 12 134 121 63 51 11 72 106 59 40 18 21 67 73 64 122 114 38 125 65 133 75 48 139 99 91 52 58 93 6 145 82 10 92 102 96 142 69 60 90 68 141 86 > 38 1 -0.08 10 -0.14 11 0.24 12 0.57 13 0.05 14 -0.15 15 -0.15 16 0.05 17 0.33 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.73 7 -0.57 8 0.14 9 0.3 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 13 17 20 rings 6 10 14 15 18 19 21 rings 6 16 22 23 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00FA7A6100000001 > 89.7149 > 45.678 > 11112662 9 18268720566067843156 11146346 29 13205612692446193179 11513181 2 17989487441636855430 11578080 2 15502643889257451134 11595378 159 17203032067456050245 12156800 1 16449588529488884270 12363563 72 17241047591638981529 12422481 6 18189032292608209840 12778500 126 17345207613888339120 12788726 201 17186736446033183254 13111901 51 18272357660791802653 133893 2 17605584130751373029 14295343 760 15068898750519414483 14341114 328 17775278365872574851 14840074 17 18260546774592820676 14863182 85 18262537956017863596 15274700 34 18337952274158586369 15297060 5 17988648544550847570 16067690 210 16271935895517938051 17138139 8 17622708135290479767 17974551 9 16622627100845856680 1813 80 18043825190675395775 1979834 28 18410295791572180568 20626108 58 13479136804270602387 21315764 371 17987787643798613752 21421861 104 18268731445093584825 21796203 349 18187082867325353464 25222932 49 16878229791148650721 27425 322 17203320165230244336 469060 322 17754975896593329526 57527295 17 9294710056736405040 6287921 2 18200313208425586566 7064713 232 18200580479902952698 > 567.22 10.35 3.91 2.61 8.91 2.16 0.24 0.22 6.73 -4.04 -2.09 1.61 -0.29 -1.81 > 1195.285 > 322.6 > 2 5 10 $$$$