6623258 -OEChem-04262403553D 51 55 0 0 0 0 0 0 0999 V2000 -4.7997 0.9142 -1.2468 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 3.8834 0.5632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -0.5288 2.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 0.0262 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 1.8123 0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 0.6192 1.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 -0.4848 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 1.4663 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.4143 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 2.2438 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -0.8300 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 2.7169 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 2.2219 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -2.0106 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -0.5548 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 1.6598 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 2.3137 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 1.1567 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 1.2887 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 1.8614 -1.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -2.8677 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 -1.4120 -0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -2.5685 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -1.2316 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 -0.7990 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 -0.3216 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -2.6025 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0913 -1.7452 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 -3.5353 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -3.1065 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -0.5340 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -1.4953 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 1.6736 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 1.8163 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 0.4126 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 0.0221 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 2.0924 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 3.3167 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -2.2687 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 0.3312 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 1.5928 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 2.7533 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6531 1.9803 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 -3.7668 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3025 -1.1808 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3206 -3.2358 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 0.9318 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 -2.9597 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -1.4344 -2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9732 -4.5939 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 -3.8294 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 22 2 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 6623258 > 0.8 > 1 12 22 13 7 29 30 14 17 6 9 27 28 18 26 4 11 20 8 21 16 5 31 15 10 23 3 25 24 19 2 > 43 1 -0.2 10 0.3 11 0.1 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.1 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 6 -0.55 7 0.37 8 0.37 9 0.3 > 4.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 11 14 15 21 22 23 rings 6 13 16 17 18 19 20 rings 6 24 25 27 28 29 30 rings 6 4 5 7 8 9 10 rings 7 1 6 18 19 24 25 26 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0065101A00000001 > 122.8045 > 45.687 > 10074138 170 17058949753318595273 10391435 84 18337940243326936144 10622 236 17771329057877652687 11112241 14 10735613383890729491 11135609 201 9079113367276260325 11409948 35 17979914136910215431 11477941 20 16660648423440093284 117089 54 18411420635044305334 12422481 6 17060626577085228966 12895837 130 11530476732089607743 13103583 49 17917164852669791057 1361 87 17677051360265481235 13690498 29 18040997302255496341 13782708 43 18407758136542668828 13947947 140 18270403914234094375 14150022 121 10375286977917828789 14251764 30 18411980256724346572 14950920 106 17561084734716707257 14951699 99 11167934805970047594 15064981 113 14056998292308305186 15361156 5 18040723549635343133 15510800 12 18115304617580243875 17780758 139 17847065467423624129 18393751 57 11311766324341574061 19309040 13 11531020956022301451 19841028 212 18128244778776372143 20028762 73 18273493468851165062 20058555 10 9079116669884869854 20691028 202 9150907099850911903 20775530 9 18186238415849502856 21196832 93 18333735745454661470 21307412 95 18261943090732055205 21401589 2 11167941368337418509 21599406 157 16153708717482601274 21774942 28 11963385246560688590 21792965 11 17895184464264430095 23522609 53 18124631697594586784 23559900 14 17894348873838919892 25019877 29 14140096383032346533 2747138 104 18059570249389322776 2748736 6 8935001447723257318 2838139 119 8286208236064367056 32027 91 18411693326854515409 3862424 121 17533518947501289699 393628 179 7997392864298929102 393628 194 9079110077068275018 4017518 198 16813227905657662340 437795 83 8430302528945077658 44426701 291 17414960756609576821 474113 269 17774430699086517351 4756326 101 15410055025101473473 484985 159 18342173337551137653 5104073 3 17561085842644592536 6201460 15 17626089107513233447 636775 8 18270410378823954726 6431902 208 18261115153585792706 6608658 132 14201391647344646942 6691757 9 17631462181342417833 7288768 16 11311780600690962013 7970288 3 18340200787710191526 8863177 126 18411696604309921668 999808 66 18059577954086021782 > 594.55 19.48 4.25 1.6 26.43 0.63 -0.27 21.31 1.67 -0.75 0.26 -2.85 0.18 -0.3 > 1296.584 > 321.6 > 2 5 10 $$$$