@MOLECULE 50316283 80 86 1 SMALL USER_CHARGES @ATOM 1 O1 10.1777 -7.1800 0.1872 O.2 1 noname -0.2544 2 C1 10.8629 -6.4699 0.9546 C.2 1 noname 0.1200 3 N1 10.3189 -5.3906 1.5330 N.3 1 noname -0.1235 4 N2 12.1415 -6.7882 1.1988 N.3 1 noname -0.1265 5 C2 9.0403 -5.0723 1.2888 C.2 1 noname -0.0033 6 C3 12.6855 -7.8676 0.6204 C.2 1 noname -0.0215 7 C4 8.1175 -6.1281 0.9946 C.2 1 noname -0.0218 8 C5 8.6592 -3.6924 1.3338 C.2 1 noname -0.0218 9 C6 14.0117 -8.1977 0.8737 C.2 1 noname -0.0346 10 C7 11.9236 -8.6571 -0.2329 C.2 1 noname -0.0346 11 C8 6.7576 -5.7843 0.7310 C.2 1 noname -0.0118 12 C9 7.3030 -3.3682 1.0691 C.2 1 noname -0.0118 13 C10 14.5761 -9.3173 0.2738 C.2 1 noname -0.0540 14 C11 12.4879 -9.7768 -0.8329 C.2 1 noname -0.0540 15 C12 6.3365 -4.4056 0.7599 C.2 1 noname -0.0180 16 C13 13.8141 -10.1069 -0.5796 C.2 1 noname -0.0606 17 C14 4.9800 -4.0585 0.4960 C.2 1 noname 0.0746 18 N3 4.6292 -2.7378 0.4964 N.2 1 noname -0.2583 19 N4 3.9831 -4.9659 0.2688 N.2 1 noname -0.2427 20 C15 3.3721 -2.2722 0.3265 C.2 1 noname 0.0576 21 C16 2.7038 -4.5541 0.0789 C.2 1 noname 0.1132 22 N5 3.1845 -0.9471 0.4783 N.3 1 noname -0.0868 23 C17 2.3586 -3.2161 0.1111 C.2 1 noname -0.0167 24 N6 1.5622 -5.2134 -0.1304 N.3 1 noname 0.0477 25 C18 3.1950 -0.0903 -0.6872 C.3 1 noname 0.0281 26 C19 3.1950 -0.4717 1.8394 C.3 1 noname 0.0281 27 C20 0.9884 -3.0988 -0.0447 C.2 1 noname 0.0335 28 N7 0.5754 -4.3789 -0.1761 N.2 1 noname -0.2883 29 C21 1.5195 -6.6206 -0.3648 C.3 1 noname -0.0043 30 C22 3.9650 1.2355 -0.3902 C.3 1 noname 0.0599 31 C23 4.4847 0.3917 1.9672 C.3 1 noname 0.0599 32 C24 1.6075 -7.4454 0.9801 C.3 1 noname -0.0195 33 C25 0.3761 -7.0038 -1.3756 C.3 1 noname -0.0195 34 O2 4.8421 1.1827 0.7815 O.3 1 noname -0.3786 35 C26 0.5888 -8.6290 1.1187 C.3 1 noname 0.0004 36 C27 -0.9312 -7.4127 -0.6364 C.3 1 noname 0.0004 37 N8 -0.7437 -8.4228 0.4574 N.3 1 noname -0.2988 38 C28 -1.7707 -8.2301 1.4799 C.3 1 noname 0.0234 39 C29 -1.8306 -9.4098 2.3379 C.2 1 noname -0.0487 40 C30 -2.7386 -9.4592 3.3893 C.2 1 noname -0.0531 41 C31 -0.9797 -10.4836 2.1035 C.2 1 noname -0.0531 42 C32 -2.7956 -10.5824 4.2061 C.2 1 noname -0.0595 43 C33 -1.0368 -11.6068 2.9203 C.2 1 noname -0.0595 44 C34 -1.9447 -11.6562 3.9717 C.2 1 noname -0.0613 45 H1 10.8725 -4.8168 2.1530 H 1 noname 0.1385 46 H2 12.6951 -6.2145 1.8189 H 1 noname 0.1385 47 H3 8.4423 -7.1683 0.9719 H 1 noname 0.0639 48 H4 9.3820 -2.9095 1.5635 H 1 noname 0.0639 49 H5 14.6092 -7.5785 1.5429 H 1 noname 0.0639 50 H6 10.8835 -8.3983 -0.4315 H 1 noname 0.0639 51 H7 6.0407 -6.5745 0.5077 H 1 noname 0.0630 52 H8 7.0032 -2.3208 1.1034 H 1 noname 0.0630 53 H9 15.6161 -9.5762 0.4724 H 1 noname 0.0623 54 H10 11.8904 -10.3960 -1.5020 H 1 noname 0.0623 55 H11 14.2567 -10.9849 -1.0500 H 1 noname 0.0622 56 H12 3.7571 -0.6417 -1.4409 H 1 noname 0.0459 57 H13 2.1496 0.1627 -0.8639 H 1 noname 0.0459 58 H14 2.3256 0.1772 1.9455 H 1 noname 0.0459 59 H15 3.2977 -1.3530 2.4725 H 1 noname 0.0459 60 H16 0.3724 -2.1997 -0.0604 H 1 noname 0.0865 61 H17 2.4562 -6.8048 -0.8908 H 1 noname 0.0528 62 H18 4.6418 1.4034 -1.2280 H 1 noname 0.0580 63 H19 3.2169 1.9861 -0.1351 H 1 noname 0.0580 64 H20 4.2849 1.1372 2.7369 H 1 noname 0.0580 65 H21 5.3147 -0.3048 2.0854 H 1 noname 0.0580 66 H22 2.5920 -7.9131 0.9731 H 1 noname 0.0299 67 H23 1.3427 -6.7443 1.7716 H 1 noname 0.0299 68 H24 0.1381 -6.0972 -1.9320 H 1 noname 0.0299 69 H25 0.7159 -7.8944 -1.9043 H 1 noname 0.0299 70 H26 1.0290 -9.4746 0.5903 H 1 noname 0.0431 71 H27 0.3578 -8.7105 2.1809 H 1 noname 0.0431 72 H28 -1.2918 -6.5163 -0.1319 H 1 noname 0.0431 73 H29 -1.5582 -7.9119 -1.3751 H 1 noname 0.0431 74 H30 -1.4397 -7.4021 2.1068 H 1 noname 0.0481 75 H31 -2.7266 -8.1712 0.9594 H 1 noname 0.0481 76 H32 -3.4058 -8.6171 3.5731 H 1 noname 0.0626 77 H33 -0.2678 -10.4449 1.2790 H 1 noname 0.0626 78 H34 -3.5076 -10.6211 5.0306 H 1 noname 0.0622 79 H35 -0.3695 -12.4489 2.7365 H 1 noname 0.0622 80 H36 -1.9894 -12.5370 4.6122 H 1 noname 0.0622 @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 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 31 34 1 39 32 35 1 40 33 36 1 41 35 37 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 44 2 50 43 44 1 51 3 45 1 52 4 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 11 51 1 58 12 52 1 59 13 53 1 60 14 54 1 61 16 55 1 62 25 56 1 63 25 57 1 64 26 58 1 65 26 59 1 66 27 60 1 67 29 61 1 68 30 62 1 69 30 63 1 70 31 64 1 71 31 65 1 72 32 66 1 73 32 67 1 74 33 68 1 75 33 69 1 76 35 70 1 77 35 71 1 78 36 72 1 79 36 73 1 80 38 74 1 81 38 75 1 82 40 76 1 83 41 77 1 84 42 78 1 85 43 79 1 86 44 80 1 @SUBSTRUCTURE 1 noname 1