54703799 -OEChem-04242420583D 63 67 0 1 0 0 0 0 0999 V2000 -0.8411 6.3592 -0.0734 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 0.9329 2.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 -1.0039 -1.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 -2.7379 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.4410 0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0212 -0.6581 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 -1.6476 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 0.7937 -0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4008 1.1072 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -1.0134 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 0.7912 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 -1.3996 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 0.0289 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 2.2885 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3195 -1.1800 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -0.9154 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 0.1186 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 3.0465 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 2.9058 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -1.5135 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 -0.6639 2.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3753 -0.4319 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 -2.4485 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 -2.5767 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 4.4216 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 4.2809 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 -2.3244 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 5.0388 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6695 -0.9522 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -2.9689 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0204 -2.0191 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 -2.2207 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 -0.8933 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 -0.9222 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1938 -2.0636 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 0.5520 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 2.1970 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 0.7754 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -1.3891 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -1.5531 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 1.2554 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 1.2352 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -2.4831 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -1.1800 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 2.6053 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 2.3266 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 -0.5573 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 0.5530 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 -3.0412 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -3.5458 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -2.7799 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 5.0119 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 4.7618 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 -3.3960 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -2.1970 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0754 -2.0065 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 -0.3713 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -3.9553 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 0.8237 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9155 -2.6259 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8634 -0.1441 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5878 -0.2013 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1206 -2.5135 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 59 1 0 0 0 0 3 16 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 26 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 47 1 0 0 0 0 22 29 1 0 0 0 0 22 48 1 0 0 0 0 23 30 2 0 0 0 0 23 49 1 0 0 0 0 24 31 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 54703799 > 1 > 1 68 21 35 31 11 28 63 23 64 65 75 50 29 46 70 74 15 30 34 58 9 59 73 43 48 24 69 44 53 60 72 71 22 32 38 55 61 62 25 12 2 56 42 40 54 27 13 41 19 39 66 7 52 16 67 37 33 45 8 20 57 49 18 14 36 17 4 51 5 10 47 6 26 3 > 49 1 -0.19 10 0.27 11 0.37 12 0.37 13 -0.12 14 -0.14 15 0.1 16 0.62 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 -0.03 21 -0.15 22 -0.15 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 0.14 28 0.19 29 -0.15 3 -0.57 30 -0.15 31 -0.04 32 -0.15 33 -0.15 34 -0.15 35 -0.01 4 -0.28 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 52 0.15 53 0.15 57 0.15 58 0.15 59 0.45 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.47 8 0.55 9 0.27 > 7.2 > 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 4 31 33 34 35 rings 6 14 18 19 25 26 28 rings 6 15 22 23 29 30 32 rings 6 5 6 9 10 11 12 rings 6 7 13 16 17 20 21 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B6B700000001 > 105.6783 > 50.75 > 10 15 13183018527966063750 10411042 1 18411417332097643572 11115154 58 18334571339979271741 11297750 10 18271793619495208176 11331351 85 18131629015236086005 11720765 8 18268144439186957861 11991303 11 17827646854889752900 12166972 35 18130505361850489563 12342043 65 17171545473621144699 12440605 4 17974858259193474642 12633046 712 17898313816158592659 12788726 201 18189043205777120083 13590594 115 18409452501363182145 13631057 29 18335981974742892042 13726171 33 13913421834639319159 14068700 675 18333729109529352612 14117953 113 18343863316455629439 14118638 360 18260554408158083966 14340393 91 18334853901092357988 14347332 77 18410578349735055502 14556957 393 18188507804071100436 15021287 119 18339940285448918347 15064981 194 18198350551034280436 15131766 46 15001130295094825420 15183329 4 17095517396417575458 15198563 99 18339358561212823044 15361156 5 18191893166366821838 15439362 3 17905885134726861085 15629462 23 18338514141194667309 15927050 60 17832427488470989746 15975801 100 16807274823334035229 16087824 20 18266736884516158733 17899979 19 18339363088530079140 1813 80 18200048337887050310 18365409 1 18119529825944225557 20238998 120 18412821408694837277 20691028 202 8718818791570129998 20771845 65 18130787923211015257 2132832 1 18059867220159930657 21424621 283 8214147352266568174 21583282 1 18125438859530299516 21703447 108 18338786889056120256 21756936 100 8286192838717413174 22224240 67 9655579621643838063 23559900 14 18193550297814574435 244849 19 17680431353777561491 24771750 20 17250063891945786708 255183 313 17981065032423609561 283562 15 18261673667112057042 3004659 81 17968089846106811326 3103668 31 18262228907905676901 4046055 4 18335708204400148820 437815 12 18335699464156999303 4403749 210 10087632702867024879 4408954 87 17340156367920433569 4409770 3 18193841444282539345 508180 173 18186795903490870321 5969126 39 18410290281419049470 6697151 62 18264193876675177043 6698420 124 17409655351160965520 70251023 43 18410572894841733352 > 680.46 17.42 5.89 1.65 17.82 12.41 1 -25.04 -5.27 -2.65 -0.63 -2.22 -0.41 0.74 > 1489.044 > 368.9 > 2 5 10 $$$$