22200188 -OEChem-04272400183D 55 58 0 0 0 0 0 0 0999 V2000 3.3628 1.7093 0.3711 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 1.6435 0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 0.4515 -2.4528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -2.6951 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1499 0.8536 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -2.8175 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 0.3094 0.7567 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2945 0.6243 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 -0.4048 0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -0.2378 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 0.2685 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 -0.2643 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 0.1647 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 0.5428 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 1.0732 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 0.8985 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 2.1780 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 2.6516 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 1.4954 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 -0.4272 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -0.6906 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 0.0186 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 0.4183 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4587 0.3650 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 -2.1312 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6576 -0.0210 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4331 -1.1560 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4682 -0.9667 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2517 0.2706 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -4.1245 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -0.1786 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -1.2966 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -0.7676 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.6959 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 1.5715 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 0.0612 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 2.1351 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 0.9993 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7546 -1.0776 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2205 -0.6469 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3178 1.0979 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6567 0.6135 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0485 2.9750 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7077 1.9856 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 3.1187 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 3.4124 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -1.4090 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -0.5965 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -1.4128 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2746 -2.0145 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2715 -1.6470 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7626 0.8490 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 -4.4869 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 -4.5604 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -4.4149 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 23 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 49 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 22200188 > 1 > 1 91 109 118 135 29 107 136 84 73 80 105 121 20 115 106 111 10 93 26 70 99 79 37 58 112 120 46 140 102 53 77 69 82 76 36 149 86 22 117 101 98 47 87 78 56 85 25 134 114 142 60 17 45 8 116 94 104 132 113 143 129 67 122 4 127 97 137 128 33 16 108 38 92 133 32 23 48 59 103 55 12 19 138 100 66 125 44 42 90 54 14 9 145 5 110 7 141 139 40 148 89 52 88 68 13 15 27 34 83 6 144 65 72 11 18 21 50 150 147 119 64 35 123 41 130 43 146 126 75 62 51 49 30 96 61 124 24 71 39 57 3 74 63 31 95 131 28 81 2 > 32 1 -0.08 10 0.27 11 0.27 12 0.18 13 -0.18 14 0.3 15 0.3 18 0.18 19 -0.14 2 -0.57 20 0.33 21 -0.09 22 0.1 23 0.57 24 0.71 25 0.81 26 0.05 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.28 4 -0.43 49 0.37 5 -0.28 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.81 8 -0.66 9 -0.49 > 10 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 1 13 19 21 22 rings 5 5 26 27 28 29 rings 6 12 13 16 17 18 19 rings 6 7 8 10 11 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0152BF7C00000001 > 60.948 > 50.804 > 10299344 5 18060138752197348373 10411042 1 17977667512447128066 10595046 47 18343304725693111233 10677351 14 18335697227080405663 11135609 187 18341892991602018137 11181472 205 17844821300025936553 11719270 70 18411414008795529738 11828532 37 16154003424899713584 12082328 90 18413108351744807141 12730499 353 18407755937450867434 13533116 47 18273493451027087387 13782708 43 17896314719198922163 13835254 42 18114740426408284540 13885169 127 11743852352332195435 14118638 360 18410012104698167017 14150023 79 18187363225557754490 14251764 18 17918276458951651065 14512766 119 17242156960982146245 14675020 138 18200294607824003130 14856354 85 17775281712659608597 15131766 46 8068582977431735187 15183329 4 18413106156451893321 15328684 2 17273988951844920011 15328829 1 17346602980270224945 15348495 7 10447632626415961749 15352257 5 18412543224232767983 15419008 145 8718564786866316278 1577012 14 18272939284872922753 18335252 98 18334860545686086187 18608769 82 18261110828975432931 20157964 124 18408886235504402530 21150785 3 18343585161308718121 220451 1 17846491543950113263 22224240 67 10737281359430012032 22956985 138 16269138613936706142 23424782 7 18113902688994607995 23516275 137 17631193942907183495 23522609 53 17773899582924655577 24771750 20 17679878281527332677 255183 451 17913782618118309798 2747138 104 17168154425532487561 3004659 81 16343701058017576665 3383291 50 16732990838677451049 34797466 226 17749113292051131013 4073 2 18260833755823476715 4098825 35 18338797815015330857 4149490 64 18260265248752268698 46194498 28 18336257930248946846 504579 68 17917999386084212872 6394761 36 12463576183773782453 > 576.95 26.55 2.68 1.24 28.15 2.93 -0.29 -4.01 -4.03 -6.65 -0.29 1.81 -0.2 0.09 > 1220.132 > 324.9 > 2 5 10 $$$$