60193902 -OEChem-04202400013D 61 66 0 1 0 0 0 0 0999 V2000 -6.2066 0.7503 -1.9157 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -4.3443 -1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -3.1524 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 4.6096 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.8258 1.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -2.7827 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -0.1689 -0.6737 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -0.6356 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 -0.2145 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 0.1265 2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -2.1454 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 -0.0488 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.3810 -0.4113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2425 -0.9097 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -4.2879 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 1.2659 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 -3.8092 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -5.3336 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 -5.6837 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 0.8176 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 1.1579 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -3.1662 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 2.5464 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 1.5299 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 2.2596 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 3.6558 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 3.5125 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 0.7957 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 2.9241 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 1.4555 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 3.5840 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 2.8498 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 4.3969 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -1.0050 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 0.1767 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 0.7808 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -0.5215 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 -2.3388 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -2.5821 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -2.5983 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -3.5401 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -5.2575 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -5.7335 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -6.3393 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -5.8453 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 1.3394 2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -0.1959 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -0.5351 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -4.2126 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 -2.7448 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 2.6958 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 2.0831 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 4.6382 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -3.6595 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 -0.2907 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 3.5073 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 4.6695 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 3.3633 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 5.3726 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 4.0196 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 3.7591 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 60193902 > 1 > 1 21 36 9 35 14 31 29 24 28 3 20 17 22 27 38 4 39 30 26 33 34 23 25 37 32 11 13 8 7 16 19 2 5 10 15 6 18 12 > 46 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 15 -0.1 17 0.63 18 -0.2 19 -0.2 2 -0.57 20 0.41 21 -0.15 22 0.28 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.36 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 48 0.27 5 -0.69 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 0.03 8 0.16 9 0.21 > 7.8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 16 21 rings 6 16 21 23 25 26 27 rings 6 24 28 29 30 31 32 rings 6 6 8 11 12 13 14 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C6E00000001 > 95.276 > 61.08 > 10985338 1 17897696852886724355 11297750 10 17612645194441399123 12608794 3 18045187554301856006 12788726 201 17615677875285684282 1361 2 18267581303974468739 13911987 19 17976000686303276806 14068700 675 17841144455632288376 14294032 229 18050021178973807681 14556957 393 17106229092415146660 15198563 99 17690284132976451277 15219462 58 17533797145945572146 15439362 3 18410572886178595156 15484559 13 18197222442543232510 15664445 248 17979918215719611846 15950262 2 15505519146755933062 16628084 112 17762907963082238642 17899979 129 18337395929031923301 17980427 26 17313926632985578824 18681886 176 18267858380968271090 20642791 105 17981033426054092632 21641784 216 17328322740106358588 21792964 463 17243859274820557788 21857420 4 17398106054614329100 22033318 11 16762848901553770521 22121540 332 17313936412636778332 23522609 53 17845665751264397281 23559900 14 18125705813269879377 238 59 18411145697022857489 23929065 36 17694203874919032040 24771293 8 18056193580207836034 266924 87 17979920733055932414 283562 15 17764602305862893658 3103668 31 17761769968188677831 376196 1 18113618950343558697 46194498 28 18191863427944926549 5223283 242 17256506541439496765 59025328 239 17404283119898074727 6004065 56 18267018358495291442 6608658 132 16316138810045362468 6677587 24 17537390190983355637 > 639.3 10.52 8.73 1.37 6.99 8.77 0.16 -16.17 -5.02 -2.23 -1.95 1.04 -0.01 0.05 > 1406.528 > 349.5 > 2 5 10 $$$$