6480205 -OEChem-04202400053D 63 66 0 1 0 0 0 0 0999 V2000 3.8762 -1.2300 -2.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -1.8757 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 0.1795 0.0638 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7396 1.5212 -0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8269 0.0231 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2675 1.2175 1.1174 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1776 -0.8521 -0.7553 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2991 2.6634 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 2.5981 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 1.3683 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 1.3141 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 -0.0909 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 1.1153 -0.1622 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4734 -1.3986 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 1.7251 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 1.0850 2.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -0.3424 -0.6792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5063 1.6581 -0.1309 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5281 -2.1064 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 -1.8554 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -1.4255 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 1.0149 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 -0.3056 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 1.3869 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 -1.9324 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 -3.3173 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -2.1379 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 0.1969 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 0.1178 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -1.0997 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 2.6259 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 3.6328 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 2.8732 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 3.3886 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 2.0707 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7439 1.5236 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 0.6281 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 2.3127 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4039 -0.4893 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 -0.1320 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 1.6912 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -2.1227 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 -1.5719 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 1.7592 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 0.9371 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 2.6735 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 0.1653 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 1.9187 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 1.0889 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -0.5194 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.7470 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -2.6736 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 0.8704 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 1.5927 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 0.3387 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 1.6951 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 1.9648 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -1.5172 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -1.2947 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6697 -2.8973 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -4.2208 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 -3.4355 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 -2.9278 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 27 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 M END > 6480205 > 0.8 > 1 > 17 1 -0.57 14 0.14 17 0.2 19 -0.28 2 -0.57 20 -0.29 21 -0.12 22 0.06 23 0.45 25 0.14 26 -0.3 27 0.5 52 0.15 61 0.15 62 0.15 63 0.06 7 0.14 > 3.8 > 5 1 1 acceptor 1 2 acceptor 5 13 17 18 22 23 rings 5 3 4 7 10 12 rings 6 3 4 5 6 8 9 rings > 27 > 8 > 0 > 1 > 0 > 0 > 1 > 5 > 0062E14D00000001 > 104.5116 > 25.437 > 10498660 4 18040994063939592205 10759866 29 18334295370654859942 10863032 1 18408600344636861789 12054548 360 18339356482901922279 12077114 3 9007066763996221813 121448 382 18260268585281831235 12173636 292 18194393399710494493 12553582 1 17989495121085163843 12596599 1 18129394712997585444 12714826 92 18413112766612374371 12788726 201 17845375453738714033 13140716 1 18339642230906661505 13224815 77 18343021086110528698 13544653 18 17560806579755269737 13617811 41 18041264544559908109 14251757 17 18343865528078117832 14787075 74 18053105313373877036 14790565 3 18124878954867257737 16752209 62 18057880251949825217 17349148 13 18197488537705746714 17357779 13 18192429899475819359 17492 89 18408602535239793466 17909252 39 18271815614049084802 1813 80 17896041130071823509 18186145 218 18410299073153976124 19319366 153 18040422301120176051 19862831 5 18270407092123881276 20028762 73 15964559006460115655 20691752 17 17168140109672799106 20775438 99 17048746534816660983 20775530 9 17697875122822229863 22393880 68 18336551534286953054 22907989 373 17461474517400421604 23557571 272 18337956799909033933 23559900 14 18341041944148943472 23566358 2 18342178894758705750 3323516 105 18341050830040600961 3737641 26 18339094786054905347 4280585 95 17549834278829882662 469060 322 17751097983769910865 5104073 3 18409727344065733041 9709674 26 18272368659348537452 9981440 41 18042968868933748496 > 543.91 9.15 3.18 1.74 1.75 0.85 -0.03 2.18 2.64 -1.56 -0.33 0.4 -0.36 0.54 > 1154.671 > 303.5 > 2 5 10 $$$$