54649391 -OEChem-05052404593D 69 72 0 1 0 0 0 0 0999 V2000 -3.7573 1.7267 -0.9480 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.2452 1.5488 -2.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 3.6863 2.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -5.4940 -0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 0.5248 -0.4226 N 0 0 2 0 0 0 0 0 0 0 0 0 0.9276 -2.3263 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 -4.8700 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 0.7626 -0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6941 -0.6050 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -0.8674 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 -1.5473 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 1.5402 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 1.2371 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -1.0258 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -2.8841 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 3.0260 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 0.6210 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9914 0.2158 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 2.4886 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -0.1298 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -3.2173 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 0.8648 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 1.7308 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 2.7818 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -0.2585 2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 3.3905 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 4.6149 -2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -4.6025 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9766 4.3262 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 3.3019 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 1.6021 1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 0.6073 2.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -6.1903 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -6.5798 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 1.3053 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 -0.8949 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 -1.4112 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 1.4465 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 1.1363 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -3.6143 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 3.4344 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 3.2807 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 0.4182 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 1.3394 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -0.3479 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -0.1574 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4809 -0.6539 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5315 0.6780 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7159 2.2416 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 3.2357 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 2.9662 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 0.9478 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -1.0249 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 3.6881 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 2.6946 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 5.5029 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 4.8194 -3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 5.2291 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 3.9154 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 3.0084 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 4.6378 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 2.2688 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 0.5091 3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -4.0969 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -6.1800 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 -6.9090 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 -7.5711 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -5.8639 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -6.6059 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 16 1 0 0 0 0 3 61 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 7 64 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 2 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 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 31 2 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 32 2 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 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 54649391 > 1 > 1 8 7 10 12 13 2 14 11 3 4 5 6 9 > 35 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.28 2 -0.5 21 0.4 22 -0.15 23 0.03 24 -0.17 25 -0.15 26 0.14 28 0.54 29 0.14 3 -0.68 30 -0.29 31 -0.15 32 -0.15 33 0.3 4 -0.57 40 0.15 5 -0.6 52 0.15 53 0.15 6 -0.62 60 0.15 61 0.4 62 0.15 63 0.15 64 0.37 7 -0.73 8 0.41 9 -0.14 > 10.2 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 donor 4 13 17 18 19 hydrophobe 5 24 26 27 29 30 rings 5 5 8 9 10 11 rings 6 20 22 23 25 31 32 rings 6 6 9 11 14 15 21 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0341E22F00000001 > 104.3368 > 50.827 > 10010297 198 18053412953771767441 10794284 68 17178590121750088675 11049842 53 18340476864129373802 12741549 16 17320427787041920486 12788726 201 17541932530862625450 13140716 1 18270946982403684979 13540713 5 17681814526620979208 13583140 156 16879323680996915041 13757389 114 17618236438501296519 13911987 19 18338797918342758085 14068700 675 17194288523748741663 14114211 68 18339092531260105453 14114211 80 18339091504916272765 14251757 5 17835526294289379948 14790565 3 18339082708881129953 15297060 5 18270971248989987040 15842332 3 17681526441525848904 16090146 7 18341908423615217888 16991981 162 17760371388870515540 18785283 64 18337103445837391347 19319366 153 18342452660416878429 20101258 96 17548698478859021339 20505436 4 17823696559199168072 20771845 171 18338227173302873081 21033650 10 17773601722093522953 21049683 271 17980200786345915422 21120745 212 17327466225075182287 21756936 100 17461163429210293616 23559900 14 18119530934445836779 24771750 20 18410019840361717406 38570 142 17677620924764158140 394222 165 18113608010608155928 6034566 193 18262520428594283181 6058803 2 17610323215573635848 6700243 42 16754986800460842740 > 671 10.2 9.23 1.87 3.58 21.52 0.43 -16.58 -2.67 -6.28 -3.27 -1.28 -1.67 -2.54 > 1422.76 > 379 > 2 5 10 $$$$