60193974 -OEChem-05032421413D 57 62 0 1 0 0 0 0 0999 V2000 5.1614 -2.5488 -1.4186 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 -3.5325 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 1.6790 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 5.4309 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.6386 -0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -1.3150 0.5673 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 2.2844 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -2.2982 1.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -1.0105 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -1.7535 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -1.3963 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -1.6745 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 0.5086 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 0.1232 0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7522 0.9399 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5888 -1.9412 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 -2.3383 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 1.6145 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1013 -2.8309 -1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 -1.5113 -2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -2.7415 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 2.7232 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7153 0.5009 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 1.8213 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -2.5187 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 4.0140 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 3.1075 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 4.1868 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3607 -2.2404 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 -2.1393 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 6.4952 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -1.2479 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -2.7821 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -2.2948 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.6172 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -2.7618 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.3108 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 0.3062 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3488 -1.4566 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1749 -2.9204 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -3.7256 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -1.5237 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 -0.7145 -2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 -2.9092 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -3.6706 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 2.8736 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 0.6737 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 -0.2853 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0030 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 4.8117 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 3.2564 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 1.8989 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4064 -2.1514 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 -1.9482 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 7.4095 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 6.6561 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 6.3480 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 29 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 52 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 46 1 0 0 0 0 8 25 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60193974 > 1 > 1 29 18 22 11 19 26 14 35 33 39 32 31 23 10 27 37 6 17 16 30 25 24 7 12 5 8 36 3 13 38 21 2 9 4 34 28 20 15 > 42 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 17 0.63 19 -0.2 2 -0.57 20 -0.2 21 0.45 22 -0.15 23 0.28 24 -0.15 25 0.2 26 -0.15 27 -0.15 28 0.08 29 -0.11 3 -0.68 30 0.08 31 0.28 39 0.1 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 46 0.27 49 0.15 5 -0.69 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 > 7.8 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 29 30 rings 5 7 13 15 18 22 rings 6 18 22 24 26 27 28 rings 6 6 9 12 13 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CB600000001 > 86.893 > 66.156 > 10290309 65 17547858451917605330 10369192 42 17271973706487964978 10411042 1 18409449180715093858 10940486 97 18272653411770052965 1100329 8 18336838502321041963 11477941 20 18341062813727513854 11488393 25 18120936371845842323 12788726 201 17972050141219408226 13009979 54 18060140959779293243 13140716 1 18337404785111348715 133893 2 18265908032276858347 13540713 4 17752198655451248675 13540713 5 18129675226450358731 13757389 114 18053672364804996141 138480 1 18337397136038377016 14068700 675 18131056161199408599 14508225 48 18411127026758128959 14790565 3 17040640484019731432 15021287 119 18340218418841190027 15198563 99 18267581317149210070 15439362 3 18120649390926299293 15684970 41 18122097335918911194 15961568 22 18410571817274316970 16087824 20 18049722920056571501 16992727 255 17754156606059383917 17686467 74 18342170082272473994 17980427 23 18272374165496838423 21033650 10 17685528380716142086 2132832 1 18272649073779588419 21344244 246 18195236952371680342 21796203 349 17831345745075302601 21927370 108 18409738334882521883 23559900 14 18264761228458835107 23929065 36 18048573960248062994 25147074 1 18130517426450469715 255183 313 17839472094067052081 3380486 145 18194412095322896947 4280585 95 18339066121263739110 46194498 28 18048004628058142983 57527293 21 18058170523220869098 57527452 28 16055726843001347807 6669772 16 17691412231769262750 6700243 42 17842866351298372350 > 604.28 10.64 7.51 1.44 7.71 15.08 -0.16 -15.18 -1.63 3.41 -2.94 -1.33 -0.78 -2.1 > 1312.828 > 336.7 > 2 5 10 $$$$