20695057 -OEChem-04192417093D 65 71 0 0 0 0 0 0 0999 V2000 5.6449 -1.2664 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5808 1.4819 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 0.2837 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 2.4388 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 1.0729 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -0.1997 0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 0.9419 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 2.2853 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 1.2202 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 0.8577 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 0.4911 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 1.4651 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 3.2503 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 2.8208 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -0.2751 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 1.6403 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7672 -0.3191 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 0.1572 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7941 -1.5811 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5703 -0.4964 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2507 -0.5412 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -0.6254 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7834 1.2901 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9482 -0.1441 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2837 -0.2246 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 -1.4764 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4618 -1.2923 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9880 0.0261 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 0.7475 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9230 0.6609 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6466 0.4496 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1558 -0.8826 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4037 -1.4537 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4413 -2.7384 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9709 -0.6012 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3085 -0.3801 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7245 -1.8597 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8338 -2.8253 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5970 -1.7589 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5566 -0.9507 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7642 -1.6889 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 -0.7186 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -0.5703 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 4.3060 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 3.5673 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 -0.8991 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 2.5254 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 1.8413 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -1.5091 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 1.9440 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -2.3077 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8231 0.5992 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0865 1.6521 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 1.5035 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 -1.0637 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3900 -1.0100 1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5464 -2.0200 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8649 -3.5846 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5876 0.2201 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1692 0.1929 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9094 -2.4408 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3219 -3.7262 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6810 -1.8272 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3664 -0.8184 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7360 -2.1329 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 31 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 48 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 6 55 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 23 2 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 34 2 0 0 0 0 20 30 1 0 0 0 0 20 35 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 36 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 26 51 1 0 0 0 0 27 33 1 0 0 0 0 27 37 2 0 0 0 0 28 52 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 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 38 1 0 0 0 0 34 58 1 0 0 0 0 35 39 1 0 0 0 0 35 59 1 0 0 0 0 36 40 1 0 0 0 0 36 60 1 0 0 0 0 37 41 1 0 0 0 0 37 61 1 0 0 0 0 38 39 2 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 41 2 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > 20695057 > 1 > 1 9 21 18 29 17 16 25 20 26 13 2 12 28 23 7 8 31 30 10 24 4 14 6 5 19 22 11 3 27 32 15 > 61 1 -0.57 10 0.05 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.12 2 -0.57 22 -0.15 23 -0.15 24 0.09 25 0.54 26 -0.15 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 0.54 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.27 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.15 8 0.23 9 0.13 > 7 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 3 4 9 cation 5 3 4 7 8 9 rings 6 10 15 16 18 22 23 rings 6 17 19 20 26 29 30 rings 6 19 20 34 35 38 39 rings 6 21 24 27 28 32 33 rings 6 21 27 36 37 40 41 rings 6 7 8 11 12 13 14 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013BC81100000001 > 134.0921 > 66.136 > 10168742 298 17967822652049353750 11408170 108 17989210305172685950 11463208 3 18410295808858031451 11672396 167 18411983563633282893 12013929 2 18113614595942792473 12013929 94 18411138017579108016 12498461 61 17632572773991189431 12522641 33 13262395557808820392 12664476 115 8502373317734572222 13383668 1 18261389985445783190 13553643 46 11671788165741839691 14202775 3 18408609184133718531 15061470 23 11025797595851366687 15065858 18 18412257325286592800 15247644 1 18343301496801364303 155225 1 8574711300016574070 15890870 6 18040716969671794274 16728433 110 18343298206007063592 16992610 120 15068341224929716617 20105231 36 18410012134714945366 20156587 128 14996275899660680360 20501277 279 9871749096374295606 21026386 39 17060329744445178343 21102433 48 17846495946081219183 21792961 116 18412262844910275665 21895431 317 18272935977247295518 232437 2 18342739607345272250 23399689 5 11530481116750187087 23528521 120 17822013147548339732 23569917 315 18188499107411711355 2851757 41 18411141316636328182 306946 40 10592044661335646709 3986486 107 17749106669655061865 3991529 128 12607402205229975090 44389302 135 17561365088897319159 44575985 110 18408598164159435269 54039377 194 18411981351556288108 57828716 72 16370733661101865892 57828716 8 17704066314300684447 9663363 56 18333447656528774608 9937071 3 18412546526603169794 > 812.1 63.05 2.62 0.99 17.7 0.62 0.02 -54.26 8.85 -5.34 0.33 2.24 -0.28 2.68 > 1849.815 > 422.3 > 2 5 10 $$$$