70441884 -OEChem-04192421183D 46 49 0 1 0 0 0 0 0999 V2000 3.6572 -1.7284 0.2345 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 2.1363 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 3.7790 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 1.3665 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 0.6199 -0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 -0.0698 0.6566 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 1.6577 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1712 0.5146 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.6124 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -0.0540 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 2.4366 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 1.8877 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -0.3097 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 0.2393 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 -1.5711 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 -0.2366 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 0.9768 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.8209 1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 -2.5576 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0561 0.1206 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 -0.9252 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6987 -2.1774 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0447 -0.8564 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 -1.9274 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 -0.7657 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 -2.7701 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0479 -1.6083 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 -2.6105 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 0.9329 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 2.5388 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -1.3800 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0596 -0.4133 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 3.5897 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 3.2980 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 2.4928 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.2556 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -3.5910 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 1.1497 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4791 -2.9255 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0915 -0.5793 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2658 -2.0626 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 -0.0162 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 4.1884 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1351 -3.5506 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5502 -1.4856 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2811 -3.2667 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 43 1 0 0 0 0 4 17 2 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 70441884 > 0.8 > 1 86 129 148 113 176 166 162 7 165 128 30 46 49 101 173 24 114 170 118 54 174 35 34 175 112 167 147 17 156 131 104 12 151 164 92 52 163 31 65 126 53 171 9 63 146 62 140 108 77 122 141 152 21 91 123 133 135 150 45 172 40 57 159 36 59 68 134 20 23 25 137 105 29 48 47 130 13 75 60 127 16 93 168 6 116 11 99 14 78 76 97 56 177 125 32 70 33 124 41 50 27 142 138 103 154 119 111 143 160 139 161 37 80 74 2 83 109 95 61 67 72 55 87 38 26 136 106 79 82 64 22 98 94 15 89 110 3 158 73 157 5 58 18 69 51 100 88 90 10 4 155 120 96 102 144 8 84 115 153 132 19 169 81 42 85 28 71 117 66 149 39 44 43 145 121 107 > 41 1 -0.08 10 0.33 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.04 16 0.23 17 0.57 19 -0.15 2 -0.36 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.53 30 0.15 31 0.15 32 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.55 7 0.34 8 0.05 9 0.08 > 6 > 9 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 5 10 15 16 rings 6 15 16 19 20 22 23 rings 6 21 24 25 26 27 28 rings 6 8 9 11 12 13 14 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0432DB9C00000001 > 86.3052 > 45.749 > 10 15 11959735980030943399 10066227 112 8935001460149359502 10391435 84 18115302409550296275 10411042 1 18411138056482395917 11135609 99 18338799025768853758 11200772 48 15068626019636708795 11211813 128 18272936012556242158 11410812 94 16443332140669763852 11475781 23 11314311616539615298 11497681 19 18336549309958435606 12166972 35 18186804707445963333 12522641 126 18042413594050540124 12760667 363 18411702115180340851 13248334 5 18050287273778944513 13540713 5 18267043759296773233 13631057 29 18410292493306088499 13690498 29 18187356624124020101 13862211 1 18411419501335663788 14068700 675 18272371996949609369 14178184 131 18201434843826225879 14211702 104 18341338790481758478 14931854 50 17603862304169159947 15183329 4 15936402347301040635 15350500 55 12247417661569003323 15351339 4 17822282453411175531 15510800 12 18041848427756506307 15519825 34 15410320174780748167 16096371 109 17698715140884022705 16991971 28 18412553111062334966 16992779 147 16127228178681701728 18335252 98 18411981378248738058 19246450 95 17987537970131543107 19302320 297 11239995684988836530 20028762 73 18202003265509609031 2026 5 18338232769672406567 20691028 202 9367051255902257050 21033650 10 16226317141698493533 21049683 271 18411420648741752596 21095123 293 12391508720265493274 21130935 74 18199185093333815442 21197605 99 18413390926323368694 21267235 1 18413392038297073708 21307412 95 17896313783766625835 21585482 111 10231216826790618803 21585483 132 17678445382418056474 21756936 100 10952045655033482493 22288116 15 13407083643403633531 23389318 12 18114188562249737230 23522609 53 18123224326510264945 23559900 14 18115025346248809649 23569943 247 17759241796421609154 25025965 108 18199731592787890583 2747138 104 18201433658688707448 2748736 6 9079117722198979087 2838139 119 9079108943301442707 3004659 81 18041273366116258473 3383291 50 18409447015909587523 3627633 1 18337390422567637580 4015057 19 17822589273364516688 4046055 25 17968096361619887260 406291 66 18341330071877560471 439807 62 18334860537053855999 4461854 278 17917999411659793630 44880568 143 17095235921556767629 465052 167 18343585144577008188 50009960 94 17972023748688650602 5028188 123 18270413685711148860 54039377 194 18412545444387787271 54583773 228 18188217615138599764 5470011 282 17822014249888021135 5718773 13 18410291432496950683 58083652 198 16486958618766148961 636775 72 8934125141399177894 636775 8 18340495457343660598 6376802 137 18131359604674733289 6376802 90 18048595915614809517 6431902 208 18410294709799830995 6691757 9 15769766971071841197 9896288 288 17916311532957139497 999808 66 18333736831907339851 > 552.51 24.36 3.56 0.96 4.48 1.19 0.06 -25.42 -0.74 -2.73 0.7 -1.58 -0.01 -0.6 > 1202.851 > 301.1 > 2 5 10 $$$$