202227 -OEChem-05251305493D 78 85 0 1 0 0 0 0 0999 V2000 -1.2657 1.4200 -1.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 1.3861 0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 1.2251 0.5927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -1.7600 -1.9135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 0.7526 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 2.4860 -0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 0.2375 -0.7765 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -0.5618 -0.9769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 -2.8017 0.0818 N 0 0 1 0 0 0 0 0 0 0 0 0 8.8529 0.3825 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 2.6125 -0.8044 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3965 1.4391 -0.4728 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8295 4.0189 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 0.0098 -0.2906 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1037 3.7862 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1487 4.7888 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 0.0714 -1.7909 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2371 1.2920 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -0.6319 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 -0.9590 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 0.0723 -3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -0.9777 -0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8726 -1.8912 0.3511 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2740 -0.1661 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7985 -1.6480 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -2.1775 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.4520 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0138 -1.8836 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -0.0586 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 0.4903 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 -0.8809 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 0.1866 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -4.1077 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7752 -1.0743 1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 -2.8496 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 0.9664 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 -0.7369 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 1.6192 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 2.0951 1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0060 -1.7132 2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2625 -3.4884 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 2.4020 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2496 -2.9202 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 2.6013 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 4.4342 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 4.0564 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -0.4349 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 3.8402 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 3.9043 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 5.7191 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 5.0339 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -1.7254 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -0.4371 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 2.2686 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 -1.3386 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.7593 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -0.9287 -3.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 0.4131 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -1.3254 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3291 -2.2839 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -2.8931 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -1.8819 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6041 -1.6221 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4808 -2.8719 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 0.9512 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -4.0578 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 -4.5668 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -4.7892 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 -0.1761 2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 -3.2994 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0519 -1.3213 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 1.9021 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8027 0.7242 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6706 2.7110 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7685 -1.2799 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 -4.4285 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 3.2756 2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2066 -3.4198 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 54 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 33 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 60 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 37 2 0 0 0 0 32 36 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 40 1 0 0 0 0 34 69 1 0 0 0 0 35 41 2 0 0 0 0 35 70 1 0 0 0 0 36 39 2 0 0 0 0 37 71 1 0 0 0 0 38 42 2 0 0 0 0 38 72 1 0 0 0 0 39 42 1 0 0 0 0 39 74 1 0 0 0 0 40 43 2 0 0 0 0 40 75 1 0 0 0 0 41 43 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 M END > 202227 > 1 > 1 32 4 30 18 6 19 31 14 29 12 24 13 20 26 21 17 7 27 10 34 15 28 33 9 25 23 16 2 22 5 8 11 3 > 52 1 -0.56 10 0.03 11 0.3 12 0.86 14 0.36 15 0.3 17 0.64 18 0.57 19 0.57 2 -0.68 20 0.14 22 0.2 23 0.41 24 0.57 25 -0.14 26 0.27 27 -0.17 28 0.18 29 -0.29 3 -0.57 30 0.03 31 -0.18 33 0.27 34 -0.15 35 -0.15 36 -0.15 37 -0.3 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.57 54 0.4 55 0.37 6 -0.66 65 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.27 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.73 9 -0.81 > 7 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 5 1 7 12 17 19 rings 5 10 31 32 36 37 rings 5 6 11 13 15 16 rings 6 23 27 28 30 31 32 rings 6 25 34 35 40 41 43 rings 6 30 32 36 38 39 42 rings 6 6 7 11 12 14 18 rings 6 9 22 23 26 27 29 rings > 43 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 000315F300000001 > 127.565 > 91.836 > 10100884 174 18041563658287451627 10258705 36 18340781329892986094 10391435 84 18259980470987430415 10674148 151 14418121934480445447 10842051 180 15357694193694783944 11115154 58 15841557397423430378 11135926 11 16415479324947271550 11399510 152 18340480088832116491 11411753 3 18128550262202705071 12144600 37 18339366254164056598 13560911 23 17603591815418494965 13811026 1 18410572898683078481 14068700 675 17895199947915723181 14118638 360 18040431079510836458 15064986 266 18341049602249874461 15064986 96 17560810917793629917 15183329 4 15769769148826091580 15328684 2 17968957326194743444 15347590 135 18335415802720195266 15392192 104 16773802523898976655 15911013 46 17894916269167772147 18603816 31 14490485188292481945 18608769 82 18410575101875084066 19303781 99 17242179166100391227 19304152 47 18412822469709313703 19611394 137 18411421751872387393 20105231 36 18131359600918400870 21130935 74 18188771635449408658 21136928 87 15813980897378617107 21315759 148 18409446947368717770 21792938 703 16805617957910686106 23389318 12 15647337476748360606 2747138 104 18335421304599447154 335507 130 18411699928841377918 3383291 50 17822296833610600403 3418910 222 18334304179586136484 397830 11 18342460330880354567 4073 2 18263926548835384042 4144715 1 18196095430260815668 437795 51 18343018905058680042 4403749 210 18410286983126902487 44317340 157 17988637498617128640 4461854 278 18340496667417447814 474113 269 9366809360088324804 5104073 3 18262790753756408402 5109719 28 18272086150007395328 57303763 176 9366256305112039886 9896288 288 18337112263974273593 > 830.67 27.51 4.65 1.92 16.7 2.34 -0.47 -7.66 14.88 -7.42 0.34 -0.42 0.08 5.24 > 1862.797 > 435.7 > 2 5 10 $$$$