16192277 -OEChem-05052407393D 59 60 0 0 0 0 0 0 0999 V2000 -5.9978 1.0815 0.5368 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 -1.8934 0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 2.4793 0.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 0.6569 1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -1.6519 0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 0.1673 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8645 0.5159 -0.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 0.4423 -0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -0.7803 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -0.9243 1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 -0.7181 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 0.1778 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 0.3813 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -1.6217 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0060 1.3440 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1695 -0.9370 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 -0.9858 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -1.9829 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -1.0721 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.7111 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 -1.7081 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -0.7864 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 0.8073 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 1.4347 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 1.5232 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 1.2249 -2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 0.7542 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 2.7826 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 0.1650 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -1.9074 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -0.9086 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -0.5539 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -1.6889 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 1.1579 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -0.0056 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 0.3499 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 1.3651 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 2.3875 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8388 1.2787 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3421 0.9989 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9787 -1.1859 -0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 -1.2099 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2873 -1.5340 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 -0.7067 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -2.4803 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -0.2169 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -2.0047 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0039 -0.1058 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5877 1.4024 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 2.4372 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 1.3969 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 1.3258 -3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 0.2386 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.9745 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 0.5742 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2123 -0.2053 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1469 1.2978 2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 3.3319 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 3.2942 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 5 22 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 16192277 > 1.2 > 1 74 64 75 67 29 36 66 43 55 6 34 60 39 56 77 63 10 53 46 62 49 52 69 58 2 33 70 30 65 18 45 21 44 26 22 61 19 50 16 54 23 72 47 51 41 59 15 4 25 76 31 73 28 35 48 14 40 68 57 11 27 17 3 13 8 32 42 71 9 7 24 5 20 38 37 12 > 31 1 1.58 12 0.36 13 0.36 14 0.08 15 0.36 16 0.36 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 0.54 23 0.44 24 0.3 25 -0.28 27 0.14 28 -0.3 3 -0.65 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 58 0.15 59 0.15 6 -0.85 7 -0.85 8 -0.66 9 0.28 > 10.2 > 4 1 2 acceptor 1 5 acceptor 6 14 17 18 19 20 21 rings 6 6 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F7131500000001 > 74.8212 > 20.298 > 10 15 16081090393972876806 10554248 39 17916870114739176822 12778500 126 16298381362549081824 13668630 136 10231758885616072512 13673619 4 10231757777435746450 13685833 64 10663817477224355671 14123256 34 9007061266200725536 15183329 4 15769777940207278595 15301273 46 14923941224403139538 15348495 7 16226341407303275344 15475509 35 11891319981790304228 15510800 12 9727360172842721076 1577012 14 17704076157943343787 15840311 113 18410289216921242148 16994733 274 18411413978334990065 17134984 74 13254794629672793668 18335252 114 18272090487876702788 20105231 36 14620796029171323863 20715895 44 18342461474059041104 21033648 29 17894634798896971762 21150785 3 16773797008669675241 21267235 1 8574438634249870242 21298829 104 18271813410171712449 21344244 181 10592043574878414940 21585481 151 13479132380776444248 21792934 111 16370998569318739247 23522609 53 16629704854867737491 23559900 14 16589450583314026379 25269216 80 16772940553936990549 2748736 6 18341613733050452344 2838139 119 18408041835816865565 3103668 31 16914515921571940383 312425 54 14996569550817103160 392239 28 16660368103445613244 46194498 28 15123502597322742898 465052 167 11169916087268750298 5104073 3 15430899733126247674 5718773 13 7925623384950722057 59682541 52 14620800375340648992 > 541.66 23.8 2.24 1.75 14.32 0.52 0.17 16.46 -0.42 -1.82 0.16 -0.32 0.37 0.15 > 1086.898 > 321.2 > 2 5 10 $$$$