60158719 -OEChem-04252406383D 68 71 0 1 0 0 0 0 0999 V2000 0.1798 -1.1673 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 2.8948 -0.7595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -1.0937 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 3.7317 -0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -2.1179 1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0205 -1.9449 -0.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 0.6578 -0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 2.6444 1.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -0.7481 0.2398 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1835 -0.5937 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 0.5428 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -1.9314 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -1.6245 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 1.7294 -0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0067 -3.2008 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 -2.9847 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 -1.5002 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1384 0.7536 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 1.8216 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 -0.0500 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -1.0210 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 3.0286 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 3.1888 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -1.4308 -2.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -0.1154 -3.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 2.6541 1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 1.4311 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 0.2080 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 1.5179 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 -0.9286 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 0.3814 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -0.8419 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -2.1202 2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 -1.7710 -2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 0.4349 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 0.7184 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -1.6906 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -2.1302 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9649 1.6083 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -4.0200 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -3.5182 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 -3.1228 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -3.7666 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 -2.0108 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9331 -2.0023 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 1.7981 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 0.3934 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0292 0.0140 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 0.3669 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.0994 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 3.9074 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -2.0110 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -2.0407 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 2.2148 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 0.4662 -3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 0.4988 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -0.2831 -3.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 2.7089 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 3.5656 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 0.2025 2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 2.4643 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 0.5231 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -1.4886 3.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 -1.8605 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -3.1454 3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 -2.7479 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 -1.0909 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -1.4657 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 30 1 0 0 0 0 5 33 1 0 0 0 0 6 32 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 54 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 21 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 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 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 M END > 60158719 > 1.2 > 1 56 75 46 31 53 35 15 27 32 57 23 51 30 36 47 71 11 54 59 22 7 18 52 12 73 49 2 33 25 17 64 21 5 9 16 72 50 55 42 40 63 26 20 44 37 24 62 19 29 65 58 61 66 70 74 41 13 28 34 8 60 6 43 45 10 38 67 39 69 68 14 4 3 48 > 33 1 -0.43 10 -0.03 13 -0.28 14 0.06 16 0.14 17 0.14 18 0.3 19 0.57 2 -0.57 21 0.66 22 0.06 23 0.57 24 0.28 26 0.44 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 0.08 33 0.28 34 0.28 4 -0.57 5 -0.36 54 0.37 6 -0.36 60 0.15 61 0.15 62 0.15 7 -0.47 8 -0.73 9 0.2 > 11.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 27 28 29 30 31 32 rings 6 7 10 13 17 18 20 rings 6 7 9 10 11 14 19 rings 6 9 10 12 13 15 16 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F2FF00000001 > 82.9608 > 50.818 > 11828532 37 18263938785593473035 12422481 6 17988927795013553749 12788726 201 18336549291944681528 13402501 40 18272376364472335276 13726171 33 18199773421790598504 14866123 147 18055646009905093521 15403338 16 18188198828092004851 15721738 202 16083083881531614403 17349148 13 17703516583697092761 17909252 39 18130242488862122710 19319366 153 17749383767796556170 19930381 70 18189604106852209267 20764821 26 17694804929663326370 21033648 29 17489297543061222914 21279426 13 18410005525457005317 23559900 14 18409738390758606038 35225 105 18045778979898733188 437815 12 18059584568061201184 508706 21 17841441332219642020 6823239 73 18413672431058064130 > 654.53 11.56 4 2.18 0.73 2.03 0.73 -4.54 0.09 -0.15 -1.05 -2.61 -1.22 1.33 > 1395.481 > 358.8 > 2 5 10 $$$$