45109757 -OEChem-10012104123D 45 46 0 1 0 0 0 0 0999 V2000 -2.3043 -0.7967 -0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 0.5792 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -1.1021 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 -0.6497 1.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 1.5746 -0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 2.0330 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -0.1858 2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5887 1.8344 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 2.6342 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -2.7946 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 -2.5827 -0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 0.5599 -0.4833 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6521 -0.2497 0.1715 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8840 1.1388 0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2781 1.1396 0.1059 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2131 -0.0661 1.3823 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0916 -1.2437 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7389 0.8178 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8925 -0.4652 -0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2991 -0.3241 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 1.2834 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 -1.7134 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 -1.4212 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 1.9706 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 1.5906 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -0.0094 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -2.0899 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 0.6810 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -0.2577 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -1.3541 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -0.0988 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 1.2552 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 0.8444 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.9219 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 -2.0525 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -1.7357 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -0.9622 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -1.3629 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 1.8892 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 2.8451 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -0.9886 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 1.9761 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 3.0786 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 -3.0789 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -3.1759 -0.2866 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 12 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 16 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 45109757 > 0.8 > 2 71 88 47 38 31 64 76 13 49 14 41 30 10 90 34 93 37 72 89 33 67 91 51 8 82 92 26 56 29 19 79 40 5 65 35 59 80 62 39 4 43 7 54 44 58 52 68 15 70 9 36 11 24 46 25 12 69 22 77 18 81 87 23 16 32 28 78 61 75 83 84 45 86 73 55 3 63 1 74 48 53 50 20 66 27 21 17 60 42 6 57 85 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.56 13 0.56 14 0.28 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 8 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 12 14 16 17 rings 5 3 13 15 18 19 rings > 23 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 02B051FD00000002 > 72.7262 > 106.707 > 10366900 7 17676486159453258394 10498660 4 17822279185009127589 11405975 8 18338798914394648192 11552529 35 17845654892647594967 12553582 1 16515689935393892933 12596599 1 17987817244665887478 12623949 98 18129117773185489599 12633257 1 18201451224550956027 12916754 54 18412260648889322214 13224815 77 17967246511755045724 13296908 3 18409727348666752036 13583140 156 16630238138938641170 13675066 3 16200157556196043510 14251751 93 18410568449139748902 14289901 80 18409732884763558712 14341114 176 18200885049113921195 15196674 1 18413108368328252550 15788980 27 18408606929365019530 15880784 105 18412266155121941234 16752209 62 16443609260391555237 17357779 13 17822561828506865789 18186145 218 18260265210065231648 19141452 34 18411141307946023885 200 152 18130782404304613959 20281475 54 18342178864794031534 20600515 1 16950849214280583781 20645477 70 18412262809970145566 20681677 274 17774154746693976211 221490 88 18409733946105679878 23402539 116 17458063746341855222 23557571 272 17895185632115103164 23559900 14 18411410696325724208 2838139 119 17058363670914423561 2871803 45 18041270049795214707 3268164 11 17240476992311694671 3286 77 18201439228527898145 4214541 1 18413389808697363463 5104073 3 18273214201117821106 5281201 14 18333736801916038924 59755656 520 18118115867360642661 6049 1 18336256882208555964 633830 44 17676494942872381448 77779 3 18413109463486903748 9709674 26 18334861661792196058 > 408.77 10.19 2.4 1.41 5.96 0.26 -0.3 4.54 0.5 -0.26 0.83 -1.08 -0.23 0.48 > 846.406 > 234.1 > 2 5 10 $$$$