@MOLECULE DB03860 93 96 1 SMALL USER_CHARGES @ATOM 1 O1 -8.5046 6.6559 -7.2097 O.2 1 noname -0.2956 2 C1 -8.3175 6.1489 -8.3368 C.2 1 noname 0.0410 3 N1 -7.5066 5.0904 -8.4691 N.3 1 noname -0.0724 4 C2 -8.9827 6.7100 -9.5091 C.3 1 noname 0.0214 5 C3 -6.4192 4.9209 -7.5877 C.3 1 noname 0.0054 6 C4 -7.7406 4.1462 -9.4898 C.3 1 noname -0.0058 7 C5 -7.9311 7.1741 -10.5189 C.3 1 noname -0.0450 8 C6 -5.1836 5.6165 -8.1624 C.3 1 noname -0.0402 9 C7 -8.6281 7.7621 -11.7474 C.3 1 noname -0.0528 10 C8 -4.0036 5.4325 -7.2059 C.3 1 noname -0.0549 11 C9 -7.5765 8.2261 -12.7571 C.3 1 noname -0.0533 12 C10 -2.7680 6.1282 -7.7806 C.3 1 noname -0.0653 13 C11 -8.2735 8.8141 -13.9856 C.3 1 noname -0.0533 14 C12 -7.2219 9.2782 -14.9954 C.3 1 noname -0.0533 15 C13 -7.9189 9.8662 -16.2239 C.3 1 noname -0.0533 16 C14 -6.8673 10.3303 -17.2337 C.3 1 noname -0.0533 17 C15 -7.5643 10.9183 -18.4622 C.3 1 noname -0.0530 18 C16 -6.5127 11.3823 -19.4719 C.3 1 noname -0.0498 19 C17 -7.2143 11.9742 -20.7085 C.3 1 noname -0.0336 20 C18 -8.1729 11.0115 -21.4990 C.3 1 noname -0.0279 21 C19 -7.9037 13.3068 -20.2893 C.3 1 noname 0.0099 22 C20 -9.6406 10.8733 -20.9171 C.3 1 noname 0.0130 23 C21 -7.7237 9.5407 -21.8350 C.3 1 noname -0.0297 24 C22 -9.3563 13.2370 -19.9174 C.2 1 noname -0.0485 25 C23 -10.1834 12.0826 -20.1959 C.2 1 noname -0.0705 26 C24 -10.5864 10.3544 -22.0572 C.3 1 noname -0.0454 27 C25 -8.6772 8.8459 -22.8617 C.3 1 noname -0.0033 28 C26 -6.2957 9.0822 -22.1789 C.3 1 noname -0.0470 29 C27 -9.9001 14.3806 -19.2728 C.2 1 noname -0.0368 30 C28 -11.5517 12.0692 -19.7603 C.2 1 noname -0.0541 31 C29 -10.1678 8.9042 -22.4308 C.3 1 noname -0.0445 32 C30 -8.0939 7.4414 -22.6141 C.3 1 noname 0.0598 33 C31 -8.6241 9.3307 -24.3492 C.3 1 noname -0.0569 34 C32 -6.5587 7.5905 -22.4748 C.3 1 noname -0.0261 35 C33 -11.2797 14.3629 -18.9054 C.2 1 noname -0.0098 36 C34 -12.0961 13.2217 -19.1407 C.2 1 noname -0.0411 37 O2 -8.4869 6.4570 -23.5653 O.3 1 noname -0.3924 38 O3 -11.8215 15.4531 -18.3219 O.3 1 noname -0.2870 39 H1 -9.5345 5.8870 -9.9633 H 1 noname 0.0361 40 H2 -9.5143 7.5943 -9.1576 H 1 noname 0.0361 41 H3 -6.7060 5.4390 -6.6726 H 1 noname 0.0435 42 H4 -6.2273 3.8480 -7.5693 H 1 noname 0.0435 43 H5 -7.6471 3.1397 -9.0821 H 1 noname 0.0399 44 H6 -8.7453 4.2845 -9.8893 H 1 noname 0.0399 45 H7 -7.0104 4.2845 -10.2871 H 1 noname 0.0399 46 H8 -7.3815 7.9895 -10.0485 H 1 noname 0.0271 47 H9 -7.4017 6.2822 -10.8542 H 1 noname 0.0271 48 H10 -4.9270 5.0924 -9.0830 H 1 noname 0.0279 49 H11 -5.4058 6.6834 -8.1864 H 1 noname 0.0279 50 H12 -9.1777 6.9467 -12.2177 H 1 noname 0.0267 51 H13 -9.1575 8.6539 -11.4120 H 1 noname 0.0267 52 H14 -4.2602 5.9566 -6.2853 H 1 noname 0.0264 53 H15 -3.7814 4.3657 -7.1820 H 1 noname 0.0264 54 H16 -7.0269 9.0415 -12.2868 H 1 noname 0.0266 55 H17 -7.0471 7.3343 -13.0925 H 1 noname 0.0266 56 H18 -2.1383 6.4828 -6.9647 H 1 noname 0.0230 57 H19 -2.2061 5.4232 -8.3933 H 1 noname 0.0230 58 H20 -3.0794 6.9743 -8.3933 H 1 noname 0.0230 59 H21 -8.8231 7.9987 -14.4560 H 1 noname 0.0266 60 H22 -8.8029 9.7060 -13.6503 H 1 noname 0.0266 61 H23 -6.6723 10.0936 -14.5251 H 1 noname 0.0266 62 H24 -6.6925 8.3863 -15.3307 H 1 noname 0.0266 63 H25 -8.4685 9.0508 -16.6942 H 1 noname 0.0266 64 H26 -8.4483 10.7581 -15.8886 H 1 noname 0.0266 65 H27 -6.3177 11.1457 -16.7633 H 1 noname 0.0266 66 H28 -6.3379 9.4384 -17.5690 H 1 noname 0.0266 67 H29 -8.1139 10.1029 -18.9325 H 1 noname 0.0266 68 H30 -8.0937 11.8101 -18.1268 H 1 noname 0.0266 69 H31 -5.9635 12.1967 -18.9993 H 1 noname 0.0269 70 H32 -5.9837 10.4894 -19.8050 H 1 noname 0.0269 71 H33 -6.4216 12.1601 -21.4332 H 1 noname 0.0309 72 H34 -8.1197 11.5875 -22.4228 H 1 noname 0.0315 73 H35 -7.4054 13.6255 -19.3738 H 1 noname 0.0319 74 H36 -7.8813 13.9451 -21.1726 H 1 noname 0.0319 75 H37 -9.6230 10.1782 -20.0777 H 1 noname 0.0355 76 H38 -7.7493 9.2212 -20.7932 H 1 noname 0.0312 77 H39 -11.5907 10.2940 -21.6379 H 1 noname 0.0273 78 H40 -10.3988 10.9723 -22.9354 H 1 noname 0.0273 79 H41 -5.9830 9.5732 -23.1004 H 1 noname 0.0270 80 H42 -5.6785 9.1591 -21.2838 H 1 noname 0.0270 81 H43 -9.2749 15.2491 -19.0655 H 1 noname 0.0653 82 H44 -12.1757 11.1864 -19.8996 H 1 noname 0.0626 83 H45 -10.2474 8.3149 -21.5174 H 1 noname 0.0273 84 H46 -10.7529 8.6305 -23.3088 H 1 noname 0.0273 85 H47 -8.5531 6.9737 -21.7432 H 1 noname 0.0605 86 H48 -8.6004 8.4661 -25.0125 H 1 noname 0.0237 87 H49 -9.5068 9.9318 -24.5671 H 1 noname 0.0237 88 H50 -7.7280 9.9318 -24.5036 H 1 noname 0.0237 89 H51 -6.1179 7.3681 -23.4465 H 1 noname 0.0293 90 H52 -6.2525 7.0246 -21.5950 H 1 noname 0.0293 91 H53 -13.1451 13.2303 -18.8446 H 1 noname 0.0650 92 H54 -8.7994 5.6744 -23.1053 H 1 noname 0.2104 93 H55 -11.7758 15.3612 -17.3674 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 19 18 1 19 20 19 1 20 19 21 1 21 20 22 1 22 20 23 1 23 21 24 1 24 22 25 1 25 22 26 1 26 23 27 1 27 23 28 1 28 24 29 1 29 24 25 2 30 25 30 1 31 26 31 1 32 27 32 1 33 27 33 1 34 27 31 1 35 28 34 1 36 29 35 2 37 30 36 2 38 32 37 1 39 32 34 1 40 35 38 1 41 35 36 1 42 4 39 1 43 4 40 1 44 5 41 1 45 5 42 1 46 6 43 1 47 6 44 1 48 6 45 1 49 7 46 1 50 7 47 1 51 8 48 1 52 8 49 1 53 9 50 1 54 9 51 1 55 10 52 1 56 10 53 1 57 11 54 1 58 11 55 1 59 12 56 1 60 12 57 1 61 12 58 1 62 13 59 1 63 13 60 1 64 14 61 1 65 14 62 1 66 15 63 1 67 15 64 1 68 16 65 1 69 16 66 1 70 17 67 1 71 17 68 1 72 18 69 1 73 18 70 1 74 19 71 1 75 20 72 1 76 21 73 1 77 21 74 1 78 22 75 1 79 23 76 1 80 26 77 1 81 26 78 1 82 28 79 1 83 28 80 1 84 29 81 1 85 30 82 1 86 31 83 1 87 31 84 1 88 32 85 1 89 33 86 1 90 33 87 1 91 33 88 1 92 34 89 1 93 34 90 1 94 36 91 1 95 37 92 1 96 38 93 1 @SUBSTRUCTURE 1 noname 1