60193867 -OEChem-04252400213D 68 72 0 1 0 0 0 0 0999 V2000 0.9659 4.4650 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 4.2572 -1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 -3.6592 1.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 -2.1617 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 2.5154 -0.0919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -2.0586 0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 1.5416 -0.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.0206 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 1.2822 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 0.2828 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -1.1390 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -0.4668 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 2.8417 -0.2958 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6121 1.5781 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.6348 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -1.0213 1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 3.1405 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 -0.5751 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 3.4409 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 4.2478 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 3.2350 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3987 0.2425 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 3.7744 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 3.5572 -1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -1.9643 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -3.3280 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6959 -0.2582 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 -2.4794 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -4.3390 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -1.6371 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -5.6657 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -6.7471 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -1.2464 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 1.1672 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 1.4337 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -0.7914 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -2.0052 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -1.2543 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 0.3625 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 3.5013 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -0.8442 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -2.4414 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -1.4147 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -0.2385 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 2.1988 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 4.1481 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5012 5.2722 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 3.9601 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 2.3004 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 2.3511 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 2.9922 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 4.5603 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 2.8616 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 4.2925 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -2.6462 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 0.4506 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -3.5507 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -3.9618 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 -4.4811 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 4.7083 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -5.5360 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -6.0232 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -6.9393 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -7.6821 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 -6.4510 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1316 -0.5447 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 -0.7354 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1008 -1.8341 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 60 1 0 0 0 0 3 26 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60193867 > 1 > 1 26 27 8 3 28 11 14 20 6 18 10 33 32 2 34 31 24 13 23 9 29 25 4 22 5 19 12 30 21 15 7 16 17 > 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 17 0.05 19 0.58 2 -0.68 22 -0.15 24 0.28 25 -0.15 26 0.57 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.08 33 0.28 4 -0.36 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.4 7 0.03 8 0.18 9 0.3 > 9.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 17 20 21 23 rings 5 7 10 14 18 22 rings 6 18 22 25 27 28 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C4B00000001 > 83.0529 > 66.148 > 102385 1 18337387128448696589 10906281 52 17825681207646624929 1100329 8 17978510836815813713 11135926 11 18265605675443350751 11534866 41 17751647787182562835 11578080 2 17169802584017878525 11763715 3 17906481856266457718 12788726 201 17689463497833572726 131258 43 18125732188812237758 13140716 1 17617099548521898121 13692114 37 17617096249596858947 13757389 114 17543358606134109948 140371 6 17838895936662544140 14725015 67 18340772633005411972 14790565 3 17904203981195017877 14856354 85 17333091919706903726 14863182 85 18117284872001817925 15042514 8 17977671909738732407 15324884 4 17766808694833981010 15420108 30 17979062014231903602 15775530 1 18335972065621097957 15815584 197 18049183320842676311 15927050 60 18125442166349583943 16728300 4 17753011061357582472 18365409 1 17331679553417133663 18681886 176 17542216209178729505 19311894 1 16467550357145950358 19591789 44 18121776398887731496 20028762 73 17693659620445988383 20600515 1 17623850128624577864 20775438 99 17975935905390465317 21133410 32 16375281197085307162 21703447 108 18334850593824998059 22033318 11 15309605227362693914 22956985 138 18334288743789029226 23559900 14 18266453213755552879 3383291 50 18268145543599617072 3418910 222 18122066400329625218 38695281 34 18051412073840745922 4461854 278 17545056247634550203 5104073 3 18337685225976841955 5385378 56 18339368586325387217 59755656 215 18264768942858226597 6673363 416 18053398609346383590 6679774 75 18191007097576512450 6700243 42 17197167075276916462 70251023 43 18336557023055002499 79837 15 17474671027771758658 > 640.7 10.5 9.16 1.22 16.52 10.72 -0.14 2.85 2.53 -16.51 -1.57 -0.63 -0.2 2.28 > 1372.671 > 352.1 > 2 5 10 $$$$