@MOLECULE 50315063 83 89 1 SMALL USER_CHARGES @ATOM 1 O1 5.7311 8.8355 1.9507 O.2 1 noname -0.2544 2 C1 4.6886 9.3455 2.4151 C.2 1 noname 0.1197 3 N1 4.5671 10.7224 2.7487 N.3 1 noname -0.1327 4 N2 3.4938 8.6085 2.6670 N.3 1 noname -0.1235 5 C2 5.2639 11.7719 2.2051 C.2 1 noname -0.0525 6 C3 3.0982 7.5692 1.8889 C.2 1 noname -0.0027 7 C4 5.6767 12.7731 3.1444 C.2 1 noname -0.0357 8 C5 5.5829 11.8798 0.8110 C.2 1 noname -0.0357 9 C6 2.8121 7.7979 0.5035 C.2 1 noname -0.0217 10 C7 3.0900 6.2628 2.4856 C.2 1 noname -0.0217 11 C8 6.4419 13.8893 2.6991 C.2 1 noname -0.0584 12 C9 6.3308 13.0066 0.3616 C.2 1 noname -0.0584 13 C10 2.5820 6.6666 -0.3178 C.2 1 noname -0.0112 14 C11 2.8575 5.1405 1.6401 C.2 1 noname -0.0112 15 C12 6.7624 14.0099 1.3028 C.2 1 noname -0.0308 16 C13 2.6169 5.3369 0.2354 C.2 1 noname -0.0179 17 N3 7.4533 15.1369 0.8427 N.3 1 noname -0.1341 18 C14 2.3489 4.2055 -0.6181 C.2 1 noname 0.0825 19 C15 8.7183 15.0180 0.1217 C.3 1 noname 0.0159 20 C16 6.9642 16.4811 1.1549 C.3 1 noname 0.0159 21 N4 2.1894 2.9261 -0.1417 N.2 1 noname -0.2149 22 N5 2.1563 4.3960 -1.9632 N.2 1 noname -0.2363 23 C17 9.8430 15.9225 0.7207 C.3 1 noname 0.0112 24 C18 8.0690 17.4161 1.7272 C.3 1 noname 0.0112 25 C19 1.8637 1.8962 -0.9719 C.2 1 noname 0.0996 26 C20 1.8461 3.3882 -2.8113 C.2 1 noname 0.0720 27 N6 9.3582 16.6798 1.9235 N.3 1 noname -0.3037 28 N7 1.7208 2.1546 -2.2888 N.2 1 noname -0.2227 29 N8 1.4502 0.6365 -0.6280 N.3 1 noname -0.0502 30 C21 1.5699 3.6386 -4.2368 C.3 1 noname 0.0868 31 C22 10.3928 17.6164 2.3593 C.3 1 noname -0.0132 32 C23 0.2519 0.4364 0.1295 C.3 1 noname 0.0412 33 C24 1.7626 -0.5589 -1.3747 C.3 1 noname 0.0412 34 C25 0.0661 4.0334 -4.4242 C.3 1 noname -0.0195 35 C26 2.0865 2.4815 -5.1623 C.3 1 noname -0.0195 36 C27 0.5332 -0.6331 1.2489 C.3 1 noname 0.0628 37 C28 -0.6327 -0.1201 -1.0193 C.3 1 noname -0.0332 38 C29 2.1556 -1.6984 -0.3631 C.3 1 noname 0.0628 39 C30 0.3669 -0.7832 -2.0144 C.3 1 noname -0.0332 40 C31 -0.2438 4.1842 -5.9407 C.3 1 noname 0.0474 41 C32 1.6168 2.7248 -6.6217 C.3 1 noname 0.0474 42 O2 1.1257 -1.8517 0.6747 O.3 1 noname -0.3780 43 O3 0.1831 2.9900 -6.6629 O.3 1 noname -0.3812 44 H1 3.9025 10.9883 3.4612 H 1 noname 0.1385 45 H2 2.8907 8.8367 3.4444 H 1 noname 0.1385 46 H3 5.4088 12.6857 4.1974 H 1 noname 0.0639 47 H4 5.2614 11.1160 0.1030 H 1 noname 0.0639 48 H5 2.7708 8.8040 0.0861 H 1 noname 0.0639 49 H6 3.2561 6.1264 3.5541 H 1 noname 0.0639 50 H7 6.7769 14.6393 3.4156 H 1 noname 0.0639 51 H8 6.5717 13.1007 -0.6973 H 1 noname 0.0639 52 H9 2.3776 6.8195 -1.3775 H 1 noname 0.0630 53 H10 2.8638 4.1371 2.0656 H 1 noname 0.0630 54 H11 9.0243 13.9818 0.2655 H 1 noname 0.0448 55 H12 8.5034 15.3887 -0.8806 H 1 noname 0.0448 56 H13 6.6577 16.8965 0.1949 H 1 noname 0.0448 57 H14 6.2277 16.3335 1.9449 H 1 noname 0.0448 58 H15 10.6256 15.2585 1.0879 H 1 noname 0.0443 59 H16 10.0773 16.6793 -0.0278 H 1 noname 0.0443 60 H17 8.2737 18.1713 0.9683 H 1 noname 0.0443 61 H18 7.7477 17.7183 2.7239 H 1 noname 0.0443 62 H19 2.1772 4.5035 -4.5037 H 1 noname 0.0386 63 H20 10.4228 17.6435 3.4485 H 1 noname 0.0394 64 H21 11.3607 17.2921 1.9771 H 1 noname 0.0394 65 H22 10.1662 18.6117 1.9771 H 1 noname 0.0394 66 H23 -0.1221 1.3328 0.6242 H 1 noname 0.0496 67 H24 2.5890 -0.4531 -2.0776 H 1 noname 0.0496 68 H25 -0.5292 3.1939 -4.0654 H 1 noname 0.0297 69 H26 -0.0603 5.0206 -3.9796 H 1 noname 0.0297 70 H27 3.1746 2.5458 -5.1722 H 1 noname 0.0297 71 H28 1.5977 1.5664 -4.8279 H 1 noname 0.0297 72 H29 1.2983 -0.2262 1.9100 H 1 noname 0.0583 73 H30 -0.4283 -0.9461 1.6559 H 1 noname 0.0583 74 H31 -1.2590 -0.9087 -0.6021 H 1 noname 0.0284 75 H32 -1.0911 0.7297 -1.5251 H 1 noname 0.0284 76 H33 2.1550 -2.6414 -0.9098 H 1 noname 0.0583 77 H34 3.0518 -1.3763 0.1670 H 1 noname 0.0583 78 H35 0.3345 -0.2192 -2.9466 H 1 noname 0.0284 79 H36 0.1723 -1.8556 -2.0191 H 1 noname 0.0284 80 H37 -1.3271 4.2226 -6.0559 H 1 noname 0.0566 81 H38 0.3743 4.9947 -6.3268 H 1 noname 0.0566 82 H39 2.0912 3.6413 -6.9725 H 1 noname 0.0566 83 H40 1.7552 1.7943 -7.1723 H 1 noname 0.0566 @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 35 41 1 45 36 42 1 46 37 39 1 47 38 42 1 48 40 43 1 49 41 43 1 50 3 44 1 51 4 45 1 52 7 46 1 53 8 47 1 54 9 48 1 55 10 49 1 56 11 50 1 57 12 51 1 58 13 52 1 59 14 53 1 60 19 54 1 61 19 55 1 62 20 56 1 63 20 57 1 64 23 58 1 65 23 59 1 66 24 60 1 67 24 61 1 68 30 62 1 69 31 63 1 70 31 64 1 71 31 65 1 72 32 66 1 73 33 67 1 74 34 68 1 75 34 69 1 76 35 70 1 77 35 71 1 78 36 72 1 79 36 73 1 80 37 74 1 81 37 75 1 82 38 76 1 83 38 77 1 84 39 78 1 85 39 79 1 86 40 80 1 87 40 81 1 88 41 82 1 89 41 83 1 @SUBSTRUCTURE 1 noname 1