@MOLECULE 50315059 83 88 1 SMALL USER_CHARGES @ATOM 1 O1 1.8565 9.2993 2.7506 O.2 1 noname -0.2544 2 C1 3.0983 9.3879 2.8620 C.2 1 noname 0.1197 3 N1 3.7799 10.5975 3.1556 N.3 1 noname -0.1327 4 N2 3.9867 8.2874 2.7087 N.3 1 noname -0.1234 5 C2 3.2930 11.8665 2.8870 C.2 1 noname -0.0525 6 C3 3.6679 7.2565 1.8792 C.2 1 noname -0.0025 7 C4 3.6111 12.8409 3.8925 C.2 1 noname -0.0357 8 C5 2.5257 12.2099 1.7130 C.2 1 noname -0.0357 9 C6 3.4478 7.5417 0.4903 C.2 1 noname -0.0216 10 C7 3.4619 5.9589 2.4495 C.2 1 noname -0.0216 11 C8 3.1332 14.1767 3.7185 C.2 1 noname -0.0584 12 C9 2.0586 13.5582 1.5626 C.2 1 noname -0.0584 13 C10 2.9593 6.5070 -0.3333 C.2 1 noname -0.0110 14 C11 2.9827 4.9189 1.6001 C.2 1 noname -0.0110 15 C12 2.3621 14.5446 2.5643 C.2 1 noname -0.0308 16 C13 2.7359 5.1878 0.2077 C.2 1 noname -0.0178 17 N3 1.9769 15.8795 2.4072 N.3 1 noname -0.1341 18 C14 2.3539 4.1314 -0.6930 C.2 1 noname 0.0802 19 C15 0.5875 16.2705 2.2030 C.3 1 noname 0.0159 20 C16 2.9519 16.9577 2.4279 C.3 1 noname 0.0159 21 N4 2.1689 2.8210 -0.3067 N.2 1 noname -0.2425 22 N5 2.1970 4.4198 -2.0242 N.2 1 noname -0.2426 23 C17 0.1259 17.3180 3.2588 C.3 1 noname 0.0112 24 C18 2.5381 18.1034 3.4030 C.3 1 noname 0.0112 25 C19 1.8761 1.8641 -1.2401 C.2 1 noname 0.0972 26 C20 1.9517 3.4972 -2.9794 C.2 1 noname 0.0969 27 N6 1.2522 17.8677 4.0947 N.3 1 noname -0.3037 28 N7 1.8149 2.2227 -2.5570 N.2 1 noname -0.2295 29 N8 1.4545 0.5871 -0.9343 N.3 1 noname -0.0496 30 N9 1.8499 3.8285 -4.2738 N.3 1 noname -0.0572 31 C21 0.8171 19.1010 4.7483 C.3 1 noname -0.0132 32 C22 0.2957 0.3651 -0.1111 C.3 1 noname 0.0412 33 C23 1.7481 -0.6088 -1.6828 C.3 1 noname 0.0412 34 C24 0.5074 4.1353 -4.5762 C.3 1 noname 0.0113 35 C25 2.2758 2.7462 -5.0709 C.3 1 noname -0.0053 36 C26 0.6005 -0.7352 0.9785 C.3 1 noname 0.0628 37 C27 -0.6325 -0.1623 -1.2347 C.3 1 noname -0.0332 38 C28 2.1647 -1.7694 -0.6934 C.3 1 noname 0.0628 39 C29 0.3282 -0.8170 -2.2741 C.3 1 noname -0.0332 40 C30 0.0452 5.3097 -3.7113 C.3 1 noname -0.0493 41 C31 0.3912 4.5136 -6.0542 C.3 1 noname -0.0493 42 O2 1.1619 -1.9494 0.3687 O.3 1 noname -0.3780 43 H1 4.6890 10.5513 3.5932 H 1 noname 0.1385 44 H2 4.8668 8.2367 3.2016 H 1 noname 0.1385 45 H3 4.2021 12.5724 4.7682 H 1 noname 0.0639 46 H4 2.3024 11.4624 0.9517 H 1 noname 0.0639 47 H5 3.6481 8.5265 0.0684 H 1 noname 0.0639 48 H6 3.6647 5.7678 3.5033 H 1 noname 0.0639 49 H7 3.3601 14.9258 4.4771 H 1 noname 0.0639 50 H8 1.4723 13.8335 0.6859 H 1 noname 0.0639 51 H9 2.7556 6.7255 -1.3816 H 1 noname 0.0630 52 H10 2.8062 3.9254 2.0123 H 1 noname 0.0630 53 H11 0.5698 16.7578 1.2282 H 1 noname 0.0448 54 H12 0.0093 15.3615 2.3685 H 1 noname 0.0448 55 H13 3.8621 16.5051 2.8213 H 1 noname 0.0448 56 H14 2.9392 17.3665 1.4176 H 1 noname 0.0448 57 H15 -0.2601 18.1711 2.7008 H 1 noname 0.0443 58 H16 -0.5194 16.7881 3.9595 H 1 noname 0.0443 59 H17 3.2823 18.1244 4.1991 H 1 noname 0.0443 60 H18 2.3672 18.9906 2.7932 H 1 noname 0.0443 61 H19 0.8618 18.9742 5.8300 H 1 noname 0.0394 62 H20 1.4718 19.9202 4.4510 H 1 noname 0.0394 63 H21 -0.2067 19.3280 4.4510 H 1 noname 0.0394 64 H22 -0.0413 1.2501 0.4285 H 1 noname 0.0496 65 H23 2.5607 -0.5005 -2.4012 H 1 noname 0.0496 66 H24 -0.0501 3.2264 -4.3497 H 1 noname 0.0466 67 H25 2.5983 1.9267 -4.4286 H 1 noname 0.0399 68 H26 1.4510 2.4118 -5.7001 H 1 noname 0.0399 69 H27 3.1074 3.0635 -5.7001 H 1 noname 0.0399 70 H28 1.3899 -0.3509 1.6244 H 1 noname 0.0583 71 H29 -0.3514 -1.0475 1.4080 H 1 noname 0.0583 72 H30 -1.2515 -0.9517 -0.8086 H 1 noname 0.0284 73 H31 -1.0999 0.7005 -1.7093 H 1 noname 0.0284 74 H32 2.1538 -2.7033 -1.2554 H 1 noname 0.0583 75 H33 3.0717 -1.4546 -0.1772 H 1 noname 0.0583 76 H34 0.2655 -0.2404 -3.1969 H 1 noname 0.0284 77 H35 0.1278 -1.8884 -2.2861 H 1 noname 0.0284 78 H36 0.1482 5.0480 -2.6582 H 1 noname 0.0246 79 H37 0.6573 6.1848 -3.9298 H 1 noname 0.0246 80 H38 -0.9990 5.5330 -3.9298 H 1 noname 0.0246 81 H39 0.3436 3.6077 -6.6585 H 1 noname 0.0246 82 H40 -0.5137 5.1013 -6.2087 H 1 noname 0.0246 83 H41 1.2608 5.1013 -6.3482 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 36 42 1 46 37 39 1 47 38 42 1 48 3 43 1 49 4 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 19 53 1 59 19 54 1 60 20 55 1 61 20 56 1 62 23 57 1 63 23 58 1 64 24 59 1 65 24 60 1 66 31 61 1 67 31 62 1 68 31 63 1 69 32 64 1 70 33 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 37 72 1 78 37 73 1 79 38 74 1 80 38 75 1 81 39 76 1 82 39 77 1 83 40 78 1 84 40 79 1 85 40 80 1 86 41 81 1 87 41 82 1 88 41 83 1 @SUBSTRUCTURE 1 noname 1