10320370 -OEChem-05092409013D 58 60 0 1 0 0 0 0 0999 V2000 -1.8035 -0.5202 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 1.3265 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 1.6736 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 2.1400 -2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 1.8468 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -2.0253 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 4.3452 -0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3206 -0.9617 0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 2.3587 2.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 0.7326 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 0.2932 -1.1792 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9940 1.3895 -0.9155 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3228 0.7839 -0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3099 3.4478 0.2458 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1166 2.2542 -0.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1155 -0.2246 0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9096 2.8195 1.4874 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6907 1.6231 0.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9999 -1.2143 0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5913 0.8774 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 1.9014 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -3.2319 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -2.9489 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -3.1340 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -2.8558 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -2.7669 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -2.6812 -1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -2.5030 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -2.4174 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1604 -2.3284 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -0.3383 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 2.0889 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8495 0.3236 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 3.9877 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 2.5458 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 0.2933 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 3.5101 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 0.7247 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -1.8491 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 1.4790 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.0641 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 2.1645 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 2.7047 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 1.5288 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 2.2632 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 4.6998 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5323 -1.4289 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 1.9266 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -3.7095 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 -3.9246 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7595 0.9326 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -2.5560 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 -3.5016 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.9146 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -2.7444 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 -2.4366 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -2.2802 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 -2.1237 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 45 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 46 1 0 0 0 0 8 16 1 0 0 0 0 8 47 1 0 0 0 0 9 17 1 0 0 0 0 9 48 1 0 0 0 0 10 21 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 10320370 > 1 > 4 21 22 3 18 5 72 67 25 73 75 27 71 10 74 41 20 32 39 23 13 57 50 55 43 9 40 52 59 24 60 12 53 66 45 6 15 31 47 38 28 19 37 65 54 33 63 70 64 69 34 56 42 16 46 30 51 7 61 2 58 1 29 36 11 17 48 8 14 49 68 26 44 62 35 > 43 1 -0.56 10 -0.68 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.42 23 -0.29 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 4 -0.68 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.56 7 -0.68 8 -0.68 9 -0.68 > 10.2 > 19 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 2 14 15 17 18 rings 6 1 11 12 13 16 19 rings 6 25 26 27 28 29 30 rings > 30 > 9 > 0 > 1 > 0 > 0 > 1 > 1 > 009D79F200000004 > 82.9868 > 96.542 > 10006869 2 16611669286533251769 10675989 125 17542203680769787212 1100329 8 16247150369228375791 11112241 14 17559373937826807296 12100795 323 18049158075008936860 12156800 1 13267501913066687834 12422481 6 18267561646853316970 12522641 24 18272097076736259121 12788726 201 17834118546065828102 13140716 1 17976261557841112061 13402501 40 18408323267907252158 14251757 17 18261391083637885248 14725015 67 18049427150874194970 14932702 115 17757035320510783150 150020 26 18268430303471707952 151778 21 18267588103097719304 20715895 44 16522430805234835223 20764821 26 18335696088249491978 21860390 5 18272933795519628878 23559900 14 18335699425818843717 238918 7 18268140032381096618 3027735 51 17838316838059228327 3298306 158 18340207500474783708 35225 105 17051341463313314002 392239 28 18264770952617987138 469060 322 17757849822630434232 5081480 168 17629518291544054430 508706 21 18260827133005017855 5265222 85 17904494252955646172 532947 4 18410566263317237309 6443956 14 18339928117121045140 6823239 73 18335421231817293706 > 558.69 8.88 5.58 1.66 5.47 1.03 0.14 -0.22 -0.2 -4.36 -0.8 -0.05 0.06 2.87 > 1166.108 > 313.8 > 2 5 10 $$$$