56286606 -OEChem-04242422213D 45 47 0 0 0 0 0 0 0999 V2000 3.2123 -3.0692 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -2.3880 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 0.7740 0.6197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 -0.7113 1.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -1.3113 0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 2.4425 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 0.9871 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 0.4817 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -0.5349 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -0.8797 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -1.1086 2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 -0.5088 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 3.3188 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 2.9076 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 0.1310 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 0.7545 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -1.7356 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -1.3974 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -0.7339 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -1.2302 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2214 1.8246 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 0.2756 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2476 1.6076 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 0.1039 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 2.6376 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 1.1694 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 -0.7830 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -2.2031 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 4.3698 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 3.0129 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 3.2564 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 2.3080 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 3.9551 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 2.8244 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 0.5081 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 1.6317 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 0.0659 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 -1.7263 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 -1.8856 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 2.7884 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 2.4034 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5431 0.3295 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 -0.9204 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 0.7730 -2.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -3.4997 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 45 1 0 0 0 0 2 18 2 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 56286606 > 0.8 > 1 39 79 64 3 81 18 66 63 83 22 61 62 27 2 42 32 11 34 72 48 82 44 76 41 78 26 74 17 28 12 19 60 84 53 56 69 6 31 16 14 5 71 20 80 35 73 59 13 38 36 37 10 47 75 58 29 55 21 25 23 43 24 57 52 65 40 51 46 77 7 45 68 70 67 54 8 15 4 49 33 30 9 50 > 31 1 -0.53 10 0.09 11 0.48 12 0.14 15 -0.15 16 -0.3 17 0.08 18 0.54 19 -0.11 2 -0.57 20 -0.15 21 -0.18 22 -0.14 23 -0.15 24 0.14 26 0.15 3 0.33 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 45 0.45 5 -0.57 6 0.14 7 -0.14 8 -0.15 9 0.05 > 5 > 8 1 1 donor 1 2 acceptor 1 4 donor 3 3 5 12 cation 3 6 13 14 hydrophobe 5 3 5 9 12 16 rings 6 3 12 19 21 22 23 rings 6 7 8 10 15 17 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 035ADD8E00000001 > 53.3476 > 40.711 > 10498660 4 18113057138339835401 10674148 151 13695877992149351898 10692045 39 14707748633678615137 10928967 22 11887686047635098629 11069576 57 17416970534547295854 11089746 13 18187362112802132066 12403259 415 18041575718243381490 12422481 6 12541234642746200847 12616971 3 17703247138433330554 12633257 1 16009027345178763876 12670546 177 18272088262666918391 12769317 202 18411702118995539752 13402501 40 18040714787954930276 1361 2 18411133666919902557 14251764 38 18043256927399452276 14347329 18 16515973557980709780 14420673 8 9150080262637868249 14528608 73 18411697682014377807 14681490 219 18410006616315947357 14848178 96 18187936109416836716 15003188 100 18334859436919853149 15064981 194 18263664968917399869 16120349 189 17981317108934799464 16989378 47 16700362740797140390 16991981 162 16270553774900310529 16994733 274 16443893953311959277 1813 80 13470690355919647275 18681886 176 17988921129325206042 193927 3 13758351189791498163 20554085 129 15864340343091621241 21033648 29 17240490229321837712 212916 134 16008748022117877211 21421861 104 11458418038518491738 21475661 188 17968097590053950788 21860390 5 18338811069447729372 21968339 14 18341889693552684552 22289505 5 18335427833667031964 22393880 68 18411985775446468754 23016692 55 15697999648156301643 23522609 53 17417550076692169321 23559900 14 18342179938641675802 2838139 119 18261106349034353757 3004659 81 17846494777459665430 3117164 225 8285937786511538911 312425 54 9007057998274043309 3388396 114 17916877927549075760 341906 21 16950567726460759928 3459 39 16081354263915655679 34797466 226 18410854361460748055 4280585 95 16694162426613288454 44317340 157 18342179947347615809 508706 21 17603869962101383181 59682541 52 18271515421514552229 6669772 16 17129000961652338536 67856867 119 18411409592777871810 7471813 234 17774731849076068104 > 467.23 14.75 3.05 1.59 12.23 1.2 -0.27 5.86 7.63 -4.73 0.28 1.06 -0.04 0.86 > 1009.132 > 258.2 > 2 5 10 $$$$