5281411 -OEChem-04162411493D 92102 0 1 0 0 0 0 0999 V2000 3.8835 4.6399 3.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -4.6418 3.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 0.2455 -0.7208 N 0 3 1 0 0 0 0 0 0 0 0 0 -4.8953 -0.2459 -0.7201 N 0 3 1 0 0 0 0 0 0 0 0 0 0.6865 -1.6251 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 1.6257 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -1.1410 -0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9004 1.1412 -0.9504 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0784 -0.8520 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0789 0.8519 0.0017 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5094 -0.5209 -0.5180 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5099 0.5213 -0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3601 -0.6585 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 0.6586 -2.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 -0.4255 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 0.4256 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 0.8422 1.3201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8124 -0.8417 1.3209 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8079 -0.2148 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 0.2143 -2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 0.6447 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -0.6440 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -2.6151 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 2.6153 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 1.6660 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2974 -1.6662 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 1.9410 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 -1.9410 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 1.5486 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -1.5479 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -2.8310 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 2.8314 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 0.2530 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 -0.2539 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 -3.6758 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 3.6760 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 3.0641 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -3.0649 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -4.1319 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 4.1324 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -4.9763 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 4.9767 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -5.2033 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 5.2038 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 3.3747 2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -3.3755 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -1.7174 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 1.7171 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.1770 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.1772 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 0.1953 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -1.4197 -3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -0.1948 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 1.4199 -3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 -0.2651 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.2316 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 0.2649 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0799 1.2320 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 1.0546 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -1.0540 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 -1.0597 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0995 0.6090 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4954 1.0589 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 -0.6096 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 1.7819 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 2.3736 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -1.7818 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -2.3742 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 2.3855 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -2.3848 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 0.9403 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 0.5855 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 -0.7587 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 0.7577 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 -0.9413 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3772 -0.5864 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 -3.5030 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 3.5031 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 3.8049 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -3.8045 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 -4.3385 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 4.3391 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -5.8175 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 5.8177 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -6.2209 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 6.2214 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 2.6346 3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 3.4370 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -2.6425 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 -3.4265 2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 4.8184 4.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -5.3129 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 1 91 1 0 0 0 0 2 46 1 0 0 0 0 2 92 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 29 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 47 1 0 0 0 0 10 16 1 0 0 0 0 10 48 1 0 0 0 0 11 21 1 0 0 0 0 11 49 1 0 0 0 0 12 22 1 0 0 0 0 12 50 1 0 0 0 0 13 19 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 20 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 17 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 18 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 59 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 23 35 2 0 0 0 0 24 32 1 0 0 0 0 24 36 2 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 37 2 0 0 0 0 28 38 2 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 31 39 2 0 0 0 0 32 40 2 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 41 1 0 0 0 0 35 77 1 0 0 0 0 36 42 1 0 0 0 0 36 78 1 0 0 0 0 37 45 1 0 0 0 0 37 79 1 0 0 0 0 38 46 1 0 0 0 0 38 80 1 0 0 0 0 39 43 1 0 0 0 0 39 81 1 0 0 0 0 40 44 1 0 0 0 0 40 82 1 0 0 0 0 41 43 2 0 0 0 0 41 83 1 0 0 0 0 42 44 2 0 0 0 0 42 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 M CHG 2 3 1 4 1 M END > 5281411 > 1 > 1 2 > 56 1 -0.68 10 0.5 11 0.51 12 0.51 17 0.28 18 0.28 19 0.5 2 -0.68 20 0.5 21 -0.28 22 -0.28 23 -0.14 24 -0.14 25 0.64 26 0.64 27 -0.28 28 -0.28 29 -0.05 3 -1.01 30 -0.05 31 0.1 32 0.1 33 0.5 34 0.5 35 -0.15 36 -0.15 37 -0.29 38 -0.29 39 -0.15 4 -1.01 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.42 46 0.42 5 -0.57 6 -0.57 69 0.15 7 0.14 70 0.15 77 0.15 78 0.15 79 0.15 8 0.14 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.5 91 0.4 92 0.4 > 3.6 > 18 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 1 4 cation 1 5 cation 1 6 cation 5 3 7 9 13 19 rings 5 4 8 10 14 20 rings 5 5 7 11 23 31 rings 5 6 8 12 24 32 rings 6 23 31 35 39 41 43 rings 6 24 32 36 40 42 44 rings 6 3 9 15 17 25 27 rings 6 4 10 16 18 26 28 rings 6 7 9 11 15 17 21 rings 6 8 10 12 16 18 22 rings > 46 > 10 > 0 > 4 > 0 > 0 > 1 > 1 > 0050968300000001 > 193.4699 > 95.579 > 10439779 11 17755013099458337810 11227688 84 18412547634737147727 11285246 1 17187860713779405282 12202916 173 17974254885439982963 12788726 201 18260543382228195409 1361 2 18198048382260630469 13911987 19 18336274555824672460 140371 6 18261399948914984717 14068700 686 18339633542325783213 15276724 80 18268711598550941781 15324884 4 18266459999666438505 15351339 4 17399792701024137137 15420108 30 16464763086942691219 15775530 1 18266459802097942593 15968369 26 18122599705579531704 16112460 7 17767690460373964641 20764821 26 18266456688283700358 20775438 99 17907541828224567749 21133410 32 17101770272286141194 22393880 68 18125448505862835334 22440779 20 17033664305668128259 23536364 44 17840613417628592678 23559900 14 18334860510835640156 25223398 141 18260550069518428398 4015057 19 17839159832533239533 460360 51 17975981968444748010 463206 1 17548694089170141476 508706 21 18409449150497212044 6004065 56 18050830398737184653 > 915 11.7 7.28 2.36 0 0 -1.26 -0.01 1.38 0 -1.89 0 0 6.67 > 2075.276 > 473.6 > 2 5 10 $$$$