54661394 -OEChem-05052413483D 65 68 0 1 0 0 0 0 0999 V2000 2.3159 -2.4053 3.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 -2.8857 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 2.1906 2.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 -0.0227 0.4564 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.5669 0.9024 1.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7274 -2.7425 -1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -0.2093 1.8189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9682 -0.4940 -0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0672 -1.6711 1.7530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8078 -1.8959 0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4061 0.7489 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 1.3013 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2846 0.3552 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 1.2545 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -2.6610 2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5114 -2.5530 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 0.4336 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 2.6198 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 0.8803 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 2.2924 -2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 0.5825 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 1.6826 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 1.8959 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.3621 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -3.3753 -1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 2.6687 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0264 -2.3744 -2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 2.1788 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2872 -3.0353 -2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3121 2.9760 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -0.0813 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -0.5828 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -1.7712 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -2.5567 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 0.4353 3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 1.7538 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 2.0270 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 1.6926 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 0.8514 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -2.5583 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -3.6900 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.6449 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2166 0.6675 0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 3.1649 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 3.2457 -1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 0.2137 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8123 0.8551 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 3.0224 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 2.3136 -3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 0.1789 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -2.4362 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9237 1.4914 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -3.0466 3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -3.8905 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 -4.1308 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 3.6817 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -1.8258 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -1.6316 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 1.1545 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 -3.5626 -3.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -3.7558 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 -2.2821 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9619 2.4962 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8516 3.0284 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 3.9986 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 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 M END > 54661394 > 1 > 1 3 5 4 2 6 7 8 > 28 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.01 24 -0.15 25 0.3 26 -0.15 28 -0.29 3 -0.57 30 0.14 4 -0.81 5 -0.47 50 0.15 51 0.37 52 0.15 53 0.4 56 0.15 59 0.15 6 -0.73 7 0.27 8 0.41 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings > 30 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 0342111200000001 > 65.9042 > 55.825 > 10756046 70 18189884319509415562 11421498 54 18116992398009799843 12035759 4 18042949047142861926 12293681 160 17756412021934701580 12788726 201 18269261529899287063 133893 2 17169523304270654706 13540713 5 18264188292785376671 14863182 85 17627777626981806627 14955137 171 17826514358377412578 15842332 3 18262778710304067863 16114785 44 17899436447537502232 17980427 26 17386280974524067770 18681886 176 18125718981280600904 20600515 1 17181619280336744972 20739085 24 17262993659246432107 21033648 29 17896052086613523908 21304303 94 17845378734692119527 21756936 100 17677347137868435124 22620623 9 17988086723888514278 22907989 373 18054247680480790588 229495 10 17750217124205341797 23558518 356 17827087504445868900 23559900 14 17266375779010611797 25147074 1 18263346058246250730 283562 15 17825677921811910642 3027735 51 17986974001506397190 394222 165 18190750730097346808 4058900 60 17914630354246485273 469060 322 15286201851206534087 484985 159 16269436731795520294 5171179 24 17557984232497030393 563151 40 18343030986574772071 59755656 520 17386016113018992724 > 584.83 10.14 4.56 2.9 1.19 2.41 -1.03 -9.99 6.95 -4.75 0.92 1.26 2.06 -5.65 > 1233.416 > 328 > 2 5 10 $$$$