24980904 -OEChem-04242414323D 48 50 0 1 0 0 0 0 0999 V2000 -3.0194 1.5096 -1.5193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3703 1.3799 -0.9557 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 1.9873 -0.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -2.1717 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -0.9032 0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 -2.2469 -1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.2037 1.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9047 0.6386 -0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4191 0.7463 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 2.0072 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4711 2.8726 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 -0.1326 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -1.2337 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -1.1488 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -1.7427 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -0.4746 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -1.6628 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -0.9887 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 -0.3946 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 0.2541 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 0.5465 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 1.1136 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 0.2372 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6692 1.3711 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6648 0.4948 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8022 1.0617 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.9164 -2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 0.1905 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8945 -0.1307 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 0.8871 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 2.4717 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4675 1.7912 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 3.4383 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 3.5755 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 0.3705 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 -1.1461 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 0.5785 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -2.2487 -1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -0.0310 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.1082 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 1.1452 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 0.0560 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -0.2069 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 1.8133 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5389 0.2481 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 -3.3220 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -3.7681 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -2.2221 -3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 24980904 > 1.2 > 2 44 13 9 74 107 11 116 72 76 30 96 75 79 111 86 20 80 93 62 47 31 91 102 92 112 101 57 59 65 51 17 120 95 42 29 27 39 64 78 1 34 26 103 46 81 100 60 114 45 104 122 119 90 87 124 109 121 88 77 115 3 61 50 67 83 48 58 16 113 38 49 23 35 28 94 85 32 110 14 69 106 82 73 63 54 52 123 56 70 71 5 117 36 97 18 68 33 24 21 98 105 22 12 41 19 43 89 4 8 118 53 66 108 99 10 37 7 55 40 15 25 84 6 > 32 1 -0.18 11 0.28 12 0.3 13 0.54 14 0.09 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.18 20 0.42 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.28 3 -0.56 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.36 7 -0.73 8 0.28 > 9 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 3 8 9 10 11 rings 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017D2DA800000002 > 80.4779 > 40.602 > 10 15 17748827414463936161 10369192 42 18343587335079102157 10554248 39 18201716220281808918 10674148 151 13614522944212393131 10753850 27 9727637198264266562 11991303 11 18271802462263307831 12596602 18 16950279589858275128 13257819 101 18261388910706466351 13257819 37 17489307507432978527 13668630 136 13542463159303054289 13685833 64 10519987058860810408 13911987 19 17989209239693508259 14739800 52 17385992928242535408 14767858 380 17489307468846422097 14840074 17 18273211985036216349 15131766 46 18043250348406217404 15183329 4 14836408016740525948 15188451 53 9007065656268978590 15961568 22 18260268525422015933 17134984 74 13542470848154669412 17686467 74 17822013168663888825 18335252 114 18342459232070405280 19301679 30 11819543784396081673 19427546 20 18128253578647338366 19841028 212 11671241678471864884 20105231 36 15554443029594409599 20771845 171 18201435814066522814 21033648 29 17023191496320669297 21033650 10 15625961810351128026 21315764 119 13542471951059015392 21344244 181 13686291396213357293 21365058 27 17561084705174559071 21521239 73 14549017680563078158 21792934 111 12973602257373146855 22224240 67 16153708730192800347 23522609 53 17345494608203967809 23569943 247 13397534285636285686 23576562 1 18057880440812932861 249057 3 18273217470432373806 2838139 119 18335414677834434452 3004659 81 13614519645402748576 3103668 31 17344332608981847903 312425 54 15936408961893731240 33532 11 10663811984341284537 3472631 163 18271531991756836348 34797466 226 18336265639535816819 3627633 1 17541951226908642970 397830 11 17968672599853709291 4258327 124 18411138073714376375 439807 62 11167943571397204144 504843 32 18342738559163340695 5104073 3 13263266409218569065 5718773 13 11959470955211960852 57527585 21 18053355749129024453 59682541 35 17312829281963995249 6898599 12 17843962774659668654 9689198 14 17967819366435996632 > 530.93 22.61 2.6 1.67 4.97 0.16 0.41 -20.84 2.68 3.08 1.67 -1.16 0.71 -0.26 > 1110.956 > 303.1 > 2 5 10 $$$$