9872117 -OEChem-05052411443D 75 79 0 1 0 0 0 0 0999 V2000 -0.7207 3.8670 1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 1.7058 -0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -0.0860 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -2.7809 0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 1.8992 0.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9806 -0.8886 1.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -2.1345 -0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -0.0296 -3.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 3.9487 -0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 -1.9499 2.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 0.5995 0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1568 1.9464 0.2458 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2421 0.6969 1.2735 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0702 3.1038 -0.1826 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0862 -0.5670 0.8525 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1128 -1.8813 -0.0405 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9926 2.0545 1.0112 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5525 2.7847 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 -2.6073 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 2.9101 1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 -0.4925 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -1.6963 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -1.6720 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 0.6512 2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 -1.1027 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2600 -1.3062 -2.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7263 -1.2122 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -3.9575 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -3.0716 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -0.4737 -3.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 2.7992 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -0.9998 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 2.3817 -2.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -0.6911 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -1.7283 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 0.6232 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -1.4383 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 0.9130 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 -0.1179 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 0.4031 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 3.6761 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -0.8855 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 2.7299 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 3.7079 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 2.1827 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 3.3417 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 2.5603 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -2.6332 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -0.9861 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.3437 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 1.3491 3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.9138 3.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 -0.2977 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 -2.0082 -3.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -3.8557 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -4.6837 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -4.4186 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -3.8246 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -2.2784 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -3.5496 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -3.5577 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 1.5249 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 -0.7209 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 -0.7574 -4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 0.6083 -3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 -2.5054 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 0.6362 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 3.1084 -3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 1.4134 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 2.3747 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -2.7606 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 1.4463 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -2.2409 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 1.9416 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1652 0.1080 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 61 1 0 0 0 0 5 17 1 0 0 0 0 5 62 1 0 0 0 0 6 21 2 0 0 0 0 7 25 1 0 0 0 0 7 66 1 0 0 0 0 8 26 1 0 0 0 0 8 67 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 39 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 9872117 > 1 > 1 > 42 1 -0.52 10 -0.57 12 0.26 13 0.06 14 0.26 15 0.28 16 0.28 17 0.28 19 0.14 2 -0.41 20 0.26 21 0.45 23 -0.28 25 0.48 26 0.42 27 -0.28 3 -0.43 30 0.14 31 0.66 32 0.63 33 0.06 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 5 -0.68 6 -0.57 61 0.4 62 0.4 66 0.4 67 0.4 7 -0.68 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.57 > 6.8 > 17 1 1 acceptor 1 10 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 3 19 28 29 hydrophobe 4 1 12 14 20 rings 6 11 12 13 14 17 18 rings 6 16 19 22 23 26 27 rings 6 34 35 36 37 38 39 rings > 39 > 9 > 0 > 0 > 0 > 0 > 1 > 9 > 0096A2F500000001 > 208.77 > 87.085 > 10906281 52 18124885547357259761 1100329 8 18263933313392954043 11115154 58 17341208871051149879 11513181 2 18058446504543817510 11578080 2 16083051763560445940 12156800 1 18121814748418232782 12422481 6 17845396421489146611 12788726 201 18268690776053234866 13140716 1 18051982703580840667 13642711 20 15874738144539061645 14068700 675 17559655374307184205 14840074 17 18336836285944259552 14955137 171 18337964505038659066 15297060 5 18131076982983848274 17492 54 17913179015924475989 22121540 332 16693357725945511571 23419403 2 16734125611121570136 2818148 4 17904212764376082539 35225 105 17701797926621616612 469060 322 18120907591163950946 57527452 28 17917703574997129301 70251023 43 17619331547735184150 > 743.91 8.25 4.5 2.57 11.99 1.78 -1.54 -1.86 2.13 -1.69 -0.44 -1.23 0 -1.68 > 1624.908 > 395.6 > 2 5 10 $$$$