68737387 -OEChem-04162406273D 60 63 0 0 0 0 0 0 0999 V2000 -4.6863 1.4562 2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 -1.4518 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0704 1.3549 -1.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 1.4986 0.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 0.7036 0.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 -0.5596 1.8279 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -1.2859 -0.4286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 1.8969 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 1.3712 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 0.9086 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 0.3680 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 1.3132 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 0.2348 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 0.8999 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 0.6221 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 -0.4492 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5491 1.9170 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -0.7712 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 0.1644 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -0.6548 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -0.9849 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -1.4859 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 1.6004 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6087 0.2654 -2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -2.1203 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 -1.1489 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 -2.8209 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6946 -3.1374 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2015 -1.7855 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2438 -0.6765 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 0.3758 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 2.3819 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 2.8987 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 1.9654 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 1.0674 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 2.3650 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 1.3056 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 -0.0546 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -0.6436 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.3677 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 1.2791 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3685 2.9619 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 0.4934 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2279 -1.6232 2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 -1.2826 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8135 2.3926 -2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2499 0.0413 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9056 -2.3911 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -3.6133 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8835 -4.1769 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 -2.3072 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3973 -2.5182 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -1.0777 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2188 -0.1860 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 -1.1105 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1027 -0.0904 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0708 0.8619 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7405 3.1003 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 2.9043 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9950 1.9666 -3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 26 2 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 21 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 7 53 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 11 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 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 68737387 > 1 > 2 55 43 110 89 13 118 77 112 73 84 36 76 47 80 123 75 98 57 107 82 120 116 111 58 50 108 33 38 96 64 56 44 119 88 91 122 92 78 49 86 109 32 20 60 35 67 52 105 87 34 72 69 68 3 90 24 71 106 102 40 54 85 31 48 113 39 51 46 99 114 94 103 115 121 28 74 18 95 65 62 26 79 29 1 61 117 83 12 4 25 63 5 53 17 9 97 45 16 41 93 21 15 81 10 8 104 30 59 14 23 27 22 19 101 37 42 7 11 6 70 66 100 > 40 1 -0.57 10 0.37 11 0.37 12 0.54 13 0.41 14 0.09 15 -0.15 17 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 0.3 3 -0.56 31 0.28 32 0.28 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 53 0.37 6 -0.62 7 -0.73 8 0.3 9 0.3 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 5 6 13 cation 6 14 16 17 18 23 24 rings 6 16 18 22 25 27 28 rings 6 4 5 8 9 10 11 rings 6 6 13 15 19 20 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418D96B00000002 > 102.6196 > 45.698 > 10369192 42 14346078556593804313 10391435 84 18201703076948549754 10533779 1 11531296950896024415 10554248 39 16153985734525767946 11007060 377 18113903792426605066 11315181 36 18272088288653104001 11456790 92 9223230729212138782 11475781 23 13623526832137026738 11578821 258 14129360502565440182 11621639 307 15720494470728949085 11761917 87 13182753524499715676 12082328 90 16950566554272454211 12664476 115 13767934520364919245 131258 43 17775005734651122392 13165053 182 17316493005089674910 13673619 4 16415755315313957920 13782708 43 16702300118596886602 14444916 359 14261357955579358316 15064986 266 18187366554578713091 15183329 4 18260261932536199730 15352257 5 17988923327910663982 15392192 29 17846505829301646169 15510800 12 17704067422091042815 15979999 66 18410290329092178940 16991971 28 17704358779951174276 1754911 235 18113622275264956686 20105231 36 14620798189819727812 21150785 3 18410296900533332088 21756936 100 8862938395077398977 21781051 124 16415482658342890700 23559900 14 18127106758882965137 249057 3 18335132056639798741 397638 26 12757150182257374416 4169191 19 16370735833258363572 445580 167 18334862736293324484 4625314 4 18337111160294363846 49967989 163 18343585148656255931 504579 68 18408322181285632260 54039377 194 18409454721956089891 58902169 19 17894347744299022366 636775 8 17775569758161114390 6475588 51 16806157744551976084 70634741 139 18187373176311008122 999808 66 16845852386425467527 > 621.01 27.45 2.62 2.27 51.35 1.03 -0.04 1.88 20.31 -2.79 0.56 0.47 -0.84 -3.87 > 1332.89 > 341.3 > 2 5 10 $$$$