60189094 -OEChem-04232407333D 57 60 0 1 0 0 0 0 0999 V2000 6.1910 1.0250 0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 3.8597 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7549 -1.3207 -1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 0.4717 -0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -2.3370 0.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 1.5375 0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4233 0.9873 -0.9529 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2969 -0.2728 -0.9783 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1334 -1.0132 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 0.2570 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 -2.1533 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6454 -0.8681 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 2.8902 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 0.8191 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 -2.7028 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 -1.5234 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -1.4177 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 1.2821 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.2029 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 1.1287 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.0495 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 0.5125 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 0.3549 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3953 0.2223 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 0.0641 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6024 -0.5577 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 0.5311 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9684 -0.7126 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7223 0.3763 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5285 -0.2455 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1427 -1.4470 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 1.4018 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5714 1.5596 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -0.5024 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -1.2633 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -1.8044 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 -2.9425 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 -1.4294 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9930 0.1618 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 2.9128 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 3.1822 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 -3.5158 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 -3.0957 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 -0.8346 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2811 -1.8341 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 1.7861 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -0.1596 -2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 4.7183 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 1.4987 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -0.4329 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1745 -0.9255 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 1.0178 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1574 0.7402 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5809 -0.3328 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6160 -1.9533 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6242 -0.4679 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3047 -2.0782 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 17 3 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 60189094 > 0.8 > 1 28 8 18 7 37 35 20 30 16 12 34 36 32 26 6 15 5 24 31 38 13 10 21 4 27 25 40 33 23 11 2 9 3 22 29 39 14 17 19 > 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039669A600000001 > 79.0025 > 45.674 > 10 15 16917348155717533337 10162869 55 18341889744928761965 10299344 5 18273216396051733075 10625338 86 12823300079203661283 106641 1 16989122063050025615 10666366 153 17022897943975076031 11115154 58 12901547927225436855 11386260 185 16081378487298986766 11408170 108 18261114037648799651 11456790 92 17346598568921879562 11638347 137 18335704957826144795 12089408 11 18131917074882867081 12522641 24 18131627907382327152 12539765 74 10737280230170027417 12592606 108 18411135840268318987 13540713 5 17701808011342121276 13673619 4 17967533446068057580 13692114 37 18343861139128976590 14251764 18 18131635603942582877 14400156 96 18266173023323074684 15183329 4 13695582261727468333 15198563 99 16298660595489146165 15247644 1 17675925383223684498 15419008 47 17530959194411639909 15690457 1 18411134727497379318 15706992 2 12679176154562710818 15840311 113 17346598595678451248 1754911 235 11746939784655796675 19301679 30 18126568921518628334 20105231 36 18130231454991575918 2026 5 18114741521514090515 20554085 129 14979956960686413478 20721686 124 11312059825533012964 20771845 140 17203887444990799806 21150785 3 11458426847026904417 21267235 1 18341898451175442060 21315763 28 18411982468864943789 21344244 78 17917991651402442944 21792934 111 17704068473999529281 22149856 69 16056059995182746787 22224240 67 14979953653493101581 23576562 1 12974473105332291683 24771293 8 13254784742188573241 3178227 256 18409451375886051902 335352 9 18409453600652763822 3711267 37 10447935001305720491 4112364 45 16056587790602348440 4340502 62 18410295834479434095 58260988 393 16414918535726436370 59682541 35 15267341825735122743 6081469 158 17022619754358644398 9962374 69 18410005567715452158 > 610.4 30.72 2.43 1.29 46.54 0.99 -0.08 -18.63 -5.08 -5.34 -0.24 1.59 -0.08 -2.23 > 1314.66 > 335.2 > 2 5 10 $$$$