@MOLECULE DB02628 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 5.0025 1.8858 4.1740 O.2 1 noname -0.2902 2 C1 4.6557 1.0367 3.3186 C.2 1 noname 0.0482 3 N1 4.1484 -0.1697 3.6897 N.3 1 noname -0.0694 4 C2 4.9556 1.3976 1.9108 C.3 1 noname 0.0907 5 C3 3.9036 -0.5425 5.0623 C.3 1 noname 0.0395 6 N2 4.8205 2.7441 1.4325 N.3 1 noname -0.0559 7 C4 4.3613 0.6415 0.7023 C.3 1 noname -0.0274 8 C5 5.0613 -1.2175 5.7578 C.2 1 noname -0.0511 9 C6 2.5430 -1.2803 5.2327 C.3 1 noname -0.0328 10 C7 4.0951 3.8240 1.9179 C.2 1 noname 0.0544 11 C8 5.4557 2.7478 0.1483 C.3 1 noname 0.0067 12 C9 4.9292 1.4455 -0.4828 C.3 1 noname -0.0379 13 C10 4.9424 -2.5248 6.3731 C.2 1 noname -0.0481 14 C11 6.2913 -0.5012 5.8680 C.2 1 noname -0.0537 15 C12 2.6662 -2.8328 5.2992 C.3 1 noname -0.0474 16 O2 4.3360 4.9860 1.5113 O.2 1 noname -0.2882 17 C13 3.0165 3.8259 2.9335 C.3 1 noname 0.0928 18 C14 6.0273 -3.0933 7.1032 C.2 1 noname -0.0627 19 C15 3.6987 -3.3318 6.3341 C.3 1 noname 0.0079 20 C16 7.3757 -1.0743 6.5947 C.2 1 noname -0.0671 21 N3 2.0089 2.7700 2.7678 N.3 1 noname -0.0662 22 C17 2.3272 5.1917 2.9429 C.3 1 noname -0.0139 23 C18 7.2372 -2.3457 7.2054 C.2 1 noname -0.0627 24 C19 1.3778 2.2718 3.8398 C.2 1 noname 0.0491 25 C20 1.7285 5.4704 1.5628 C.3 1 noname -0.0582 26 C21 3.3503 6.2771 3.2836 C.3 1 noname -0.0582 27 C22 1.2133 5.1936 3.9918 C.3 1 noname -0.0582 28 O3 0.5204 1.3732 3.6987 O.2 1 noname -0.2902 29 C23 1.6918 2.7784 5.1726 C.3 1 noname 0.0783 30 N4 0.4858 3.3433 5.7758 N.3 1 noname -0.3096 31 C24 2.7650 3.8637 5.0658 C.3 1 noname -0.0412 32 C25 -0.5397 2.3062 5.8778 C.3 1 noname -0.0157 33 H1 3.9490 -0.8032 2.9287 H 1 noname 0.1317 34 H2 5.9841 1.1683 2.1894 H 1 noname 0.0568 35 H3 3.8640 0.4368 5.5393 H 1 noname 0.0520 36 H4 4.7926 -0.3591 0.6762 H 1 noname 0.0288 37 H5 3.2787 0.7682 0.7154 H 1 noname 0.0288 38 H6 2.1579 -0.9711 6.2043 H 1 noname 0.0286 39 H7 1.9744 -1.0661 4.3277 H 1 noname 0.0286 40 H8 5.0616 3.6009 -0.4039 H 1 noname 0.0436 41 H9 6.5285 2.6576 0.3190 H 1 noname 0.0436 42 H10 5.7844 0.8973 -0.8782 H 1 noname 0.0280 43 H11 4.0980 1.7052 -1.1383 H 1 noname 0.0280 44 H12 6.4018 0.4771 5.4002 H 1 noname 0.0626 45 H13 1.6999 -3.1967 5.6483 H 1 noname 0.0270 46 H14 3.0480 -3.1463 4.3276 H 1 noname 0.0270 47 H15 3.5119 3.5790 3.8725 H 1 noname 0.0572 48 H16 5.9343 -4.0735 7.5708 H 1 noname 0.0625 49 H17 4.0138 -4.3228 6.0075 H 1 noname 0.0316 50 H18 3.2445 -3.2004 7.3162 H 1 noname 0.0316 51 H19 8.3190 -0.5356 6.6842 H 1 noname 0.0622 52 H20 1.7389 2.3702 1.8804 H 1 noname 0.1319 53 H21 8.0777 -2.7566 7.7646 H 1 noname 0.0622 54 H22 1.5119 4.5260 1.0633 H 1 noname 0.0236 55 H23 0.8071 6.0418 1.6750 H 1 noname 0.0236 56 H24 2.4401 6.0418 0.9667 H 1 noname 0.0236 57 H25 3.4364 6.3683 4.3664 H 1 noname 0.0236 58 H26 4.3194 6.0076 2.8636 H 1 noname 0.0236 59 H27 3.0242 7.2285 2.8636 H 1 noname 0.0236 60 H28 1.6533 5.1929 4.9891 H 1 noname 0.0236 61 H29 0.5980 6.0847 3.8668 H 1 noname 0.0236 62 H30 0.5950 4.3047 3.8668 H 1 noname 0.0236 63 H31 2.0197 1.9394 5.7862 H 1 noname 0.0559 64 H32 0.3778 4.3017 6.0757 H 1 noname 0.1226 65 H33 3.0703 4.1724 6.0657 H 1 noname 0.0251 66 H34 3.6275 3.4702 4.5279 H 1 noname 0.0251 67 H35 2.3618 4.7217 4.5279 H 1 noname 0.0251 68 H36 -0.7441 2.0995 6.9283 H 1 noname 0.0391 69 H37 -1.4525 2.6488 5.3906 H 1 noname 0.0391 70 H38 -0.1869 1.3973 5.3906 H 1 noname 0.0391 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 5 3 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 10 16 2 16 10 17 1 17 11 12 1 18 13 18 1 19 13 19 1 20 14 20 2 21 15 19 1 22 17 21 1 23 17 22 1 24 18 23 2 25 20 23 1 26 21 24 1 27 22 25 1 28 22 26 1 29 22 27 1 30 24 28 2 31 24 29 1 32 29 30 1 33 29 31 1 34 30 32 1 35 3 33 1 36 4 34 1 37 5 35 1 38 7 36 1 39 7 37 1 40 9 38 1 41 9 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 23 53 1 56 25 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 27 62 1 65 29 63 1 66 30 64 1 67 31 65 1 68 31 66 1 69 31 67 1 70 32 68 1 71 32 69 1 72 32 70 1 @SUBSTRUCTURE 1 noname 1