5967535 -OEChem-04232423423D 58 61 0 0 0 0 0 0 0999 V2000 5.7697 -1.5684 -0.3005 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 1.5134 0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 0.1691 2.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -3.1800 -0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 -2.3456 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7528 -1.8545 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6988 0.1694 0.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 1.0105 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -0.0369 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 1.1178 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8726 0.9802 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -0.0503 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -1.1134 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.3789 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 0.5740 1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 0.7046 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2952 -0.7657 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 0.6164 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 1.7921 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 1.5859 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 1.9228 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 1.0384 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 -1.3190 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 1.4726 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 1.8881 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 -0.3197 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6788 -0.4495 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4938 0.9285 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3655 0.0212 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -2.2530 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 1.3794 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 -0.8283 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -1.1763 2.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7109 -0.5086 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0278 -2.4943 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 1.7809 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -1.5104 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -0.7211 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 0.0489 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 2.2268 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 1.0012 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 2.6309 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 2.4807 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7377 -2.3940 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0734 2.5507 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 2.9475 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 -0.9919 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6862 -0.8572 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3559 1.5893 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9249 2.0584 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 -1.8921 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -1.2647 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 -1.8538 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -1.4573 3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -3.9272 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4064 -2.3910 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7331 -2.0673 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8978 -3.5568 -0.5306 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 14 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 33 1 0 0 0 0 4 30 1 0 0 0 0 4 55 1 0 0 0 0 5 30 2 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 34 2 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 36 1 0 0 0 0 13 30 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 31 1 0 0 0 0 25 46 1 0 0 0 0 26 32 2 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 29 34 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 5967535 > 1 > 1 61 78 66 18 35 71 41 34 80 67 10 74 86 16 3 79 13 68 87 65 76 57 51 26 45 77 70 27 62 58 69 85 42 11 56 49 33 54 6 63 32 25 21 75 72 5 83 52 47 37 20 38 14 7 73 59 30 40 28 53 31 50 12 55 81 36 46 84 39 60 64 19 29 23 8 48 24 4 2 17 9 15 22 43 44 82 > 48 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.2 14 0.08 15 -0.15 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 0.42 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.36 30 0.66 31 -0.15 32 -0.15 33 0.28 34 0.63 35 0.28 36 0.15 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 55 0.5 6 -0.43 7 -0.57 8 -0.57 9 -0.09 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 3 4 5 30 anion 5 1 8 12 17 18 rings 6 10 14 15 16 19 21 rings 6 17 18 23 24 27 28 rings 6 22 25 26 29 31 32 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005B0EAF00000001 > 114.7609 > 55.959 > 10076449 9 18130790066056927561 10299344 5 18273214192332837093 10674148 151 18412265026489859697 12013929 94 18413108390320034351 12082328 90 18341891849125581677 12202916 173 18186525393180693890 12539745 222 17632863010738269641 13540713 4 16952553517386180297 13811026 1 18260833696310729378 14117953 113 16515692122244390318 14150022 121 10663830667560084771 15183329 4 17749106677701327065 15297060 5 16630520739344886503 15347591 1 18047466734009651548 15444296 7 18412828018511928143 15890870 6 18343300371024034895 18335252 98 18060139825833658334 19841028 212 18200032820693228686 20105231 36 17203888565354336543 21049683 271 18342736321385055160 21792938 703 18113906009215344363 21895431 317 17823689769378619858 232437 2 18412263943145023661 23569917 315 18200881648418669502 23576562 1 15647629985395425631 23729398 52 17987512800242223560 249057 3 16226054405241913372 335352 9 17167866370238565996 3552219 110 16773800307289540296 395649 100 17895197744476701099 4366758 6 16370444445143816618 4461854 278 17346598603635650415 45266715 3 17676489393970600658 5028188 123 9727335971271610496 54039377 194 18413107290924548749 57527452 28 18060140946345511798 6004065 56 18410575098139474112 636775 8 17968379044341873651 6691757 9 15864365609435204160 67123 10 18410573989747521276 9663363 56 15554446285032309465 > 683.94 34.05 2.43 1.23 14.48 1.19 0.82 9.08 -7.65 1.31 -0.28 0.67 0.17 -0.02 > 1476.791 > 377.5 > 2 5 10 $$$$