60414291 -OEChem-03292410043D 56 59 0 1 0 0 0 0 0999 V2000 1.7412 1.7185 1.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 2.0754 0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1513 -0.2337 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -1.8436 -1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -0.2997 0.6364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -2.7391 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 -3.2588 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -4.0721 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -1.5666 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2237 -1.6215 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -0.0845 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 0.6690 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 0.6736 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 0.3597 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 1.5929 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1387 0.4588 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 0.8452 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 2.2973 -1.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 1.1633 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 0.5880 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3894 2.0826 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 1.4390 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -0.5081 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 1.1928 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 0.0798 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -0.7628 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7746 1.9340 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1475 0.4696 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -2.6490 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -2.8109 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 -2.8052 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -3.5957 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -4.9609 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -4.1640 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -1.6728 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 -1.7015 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 -0.7557 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9867 -2.5126 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3646 -1.0136 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7971 0.5222 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -0.1648 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 1.8060 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5904 -0.2539 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 1.4362 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 3.0133 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0264 0.9962 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 2.6312 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 2.3016 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -1.1644 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5610 2.4832 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 2.3994 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 -0.0065 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0986 0.3632 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -3.4522 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -3.1308 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 -2.0874 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 60414291 > 1 > 12 30 45 68 3 84 46 64 67 26 62 78 79 17 59 2 54 15 21 7 63 40 49 25 42 80 29 52 47 34 83 19 55 24 22 37 57 1 41 14 53 86 36 31 85 33 50 28 18 23 58 13 51 77 73 11 20 27 44 76 72 4 82 32 60 75 39 70 10 65 43 71 6 35 74 81 5 69 61 48 56 8 16 38 66 9 > 42 1 -0.57 11 0.44 12 0.62 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.18 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.19 7 -0.2 8 -0.2 9 0.4 > 9.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 13 15 16 18 19 21 rings 6 2 3 24 25 27 28 rings 6 20 22 23 24 25 26 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0399D9530000000C > 107.6873 > 35.571 > 10 15 12973607763552732164 10090160 65 18260266348252586320 10554248 39 18125709098972608605 10595046 47 18410293567391167593 10906281 52 18114192933872602496 11135926 11 18337658759380950638 11719270 70 18408037395342888890 12107183 9 17549544011975131849 12788726 201 17632016338975278337 13150687 139 18334307474690052758 13631057 29 18268988864069428655 14118638 360 18343301427891450849 14190465 44 18047185535114153960 144659 39 17095532832877742874 14840074 17 17749389308150769820 15183329 4 18201725054475895313 15250474 111 18199729432708841287 15276724 80 18041839502841403869 15537594 2 18272932739157964875 16993438 75 18043539523357892506 17138139 8 18127678534403439454 17980427 23 16588877917880402086 18335252 98 18259993691260622075 18608769 82 18263088867790384563 18681886 176 16988554736366791336 19319366 153 18408884010131796154 20511986 3 18342444924848371309 20721686 124 17821725005854172618 21033648 144 17459466830949076324 21033648 29 14852168511557209476 21049683 118 18190725622552088776 21054139 6 18340480166653203998 21781055 127 16629410130096324795 22393880 68 17988636449616518864 23516275 137 17843991202764364511 23522609 53 18057345932444488145 23559900 14 17132106966358090921 2838139 119 17604143826902337156 3004659 81 18200030629726605330 4073 2 18187652397210480531 4149490 64 18041001717376473154 4197921 191 18268431240318800433 4325135 7 18410012130868728508 504579 68 18272358807221075269 5265222 85 18059293296169233917 59755656 215 17703793617324392900 6823239 73 17060330851428388586 > 568.35 18.55 3.45 1.49 9.56 3.68 -0.33 -12.55 -4.71 -2.55 0.11 -0.45 0.44 -3.43 > 1216.826 > 314.1 > 2 5 10 $$$$