70013285 -OEChem-04162403043D 58 61 0 1 0 0 0 0 0999 V2000 -2.3183 0.4995 -2.2735 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 -0.1307 1.9155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 -0.6859 -0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -2.4979 -1.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 -2.5148 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 1.6092 -0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -0.2418 0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 2.3560 1.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 1.8022 1.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -1.7095 2.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 -0.2719 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 1.1281 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -0.2901 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 -0.7172 0.3414 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8130 1.6223 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9381 0.2608 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 -2.1187 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -0.3940 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 -1.3023 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 0.8299 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 1.1741 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.2485 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -0.9842 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.6277 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 2.6058 1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 0.2247 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 -3.3696 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -1.5618 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 0.5872 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 0.3087 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 1.0336 -2.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 0.7551 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 1.1173 -1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8317 -0.9627 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 1.8352 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 1.1245 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 -1.3097 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 0.3034 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 -0.0362 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1764 1.0119 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 2.6480 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 0.2962 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3537 -0.4119 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6900 1.9314 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.8341 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 -2.4690 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 -2.1713 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 1.5467 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 -1.6628 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 3.5595 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -4.2747 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -2.9356 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.6831 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7827 1.3198 -3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4840 0.8262 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0577 1.4646 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -0.9400 2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -2.6017 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 28 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 21 1 0 0 0 0 8 25 2 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 28 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 70013285 > 1 > 1 6 68 35 61 64 42 10 69 75 7 86 24 43 32 34 58 77 11 90 5 25 46 84 70 89 48 33 54 41 49 74 57 14 52 87 29 59 51 28 55 27 36 81 73 88 45 82 83 63 21 65 31 18 20 72 19 50 44 67 80 53 76 85 22 37 60 62 66 71 3 56 79 9 4 78 15 17 12 38 40 47 8 30 13 23 2 39 16 26 > 37 1 -0.18 10 -0.8 14 0.28 15 0.27 16 0.27 18 0.08 19 0.08 2 -0.18 20 -0.15 21 0.31 23 -0.15 24 0.43 25 0.47 26 0.12 27 0.28 28 0.69 29 0.18 3 -0.36 30 0.18 31 -0.15 32 -0.15 33 -0.15 4 -0.36 44 0.36 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.37 6 -0.9 7 -0.29 8 -0.62 9 -0.62 > 8.2 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 8 9 25 cation 6 18 19 20 21 22 23 rings 6 26 29 30 31 32 33 rings 6 6 11 12 13 15 16 rings 6 8 9 21 22 24 25 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042C516500000001 > 148.0733 > 55.857 > 10 15 17675926503876922414 10165383 225 18113333073758442741 10835480 77 18113333098673600404 10906281 52 18271255910958323673 11135926 11 18343024363139336327 11621639 179 17629480797065707665 11991303 11 18335421317864904566 12236239 1 18260268581931135018 12596602 18 18113619019516410762 12788726 201 18200025119584180601 13583140 156 18040435512338558682 13782708 43 18187368753475959755 13911987 19 18343579646528343551 13914758 101 16949997011665825304 13947920 75 16559027203408777918 14068700 675 17132106948746095153 14767858 380 18131345306718230060 14840074 17 17704069569073179943 15131766 46 17243029110295224428 15219462 58 17981637903962117199 17349148 13 18340204072932703827 17980427 23 18339936925972817012 20511986 3 18114454639621108914 21814621 53 16805886173832346857 23559900 14 18410851105037170680 23569943 247 14978299928677147494 24771293 8 17346590903202347944 3009799 131 18411692171334317240 3633792 109 18115864110253406566 404807 14 16019132621495459747 4073 2 16733272334991718114 4098825 35 17749107819978212429 4340502 62 17458065958930884810 504843 32 18341048613733131575 5265222 85 17822010955648131026 5486654 2 18131632287995708878 563151 97 18129667374575025057 57527295 17 18198323102029218541 6009941 240 17603866715084605530 7226269 152 18334013874276906233 999808 66 11024107667896191965 > 640.35 18.61 2.49 1.95 24.46 1.24 0.26 -6.46 2.47 0.43 -0.06 -2.83 -0.22 0.64 > 1369.372 > 354.8 > 2 5 10 $$$$