@MOLECULE 172313 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 4.7015 -0.1897 5.6697 O.2 1 noname -0.2922 2 C1 4.9584 -0.0799 4.4513 C.2 1 noname 0.0258 3 N1 6.1621 0.6253 4.0023 N.3 1 noname -0.0640 4 C2 4.0559 -0.6576 3.4375 C.2 1 noname 0.0172 5 C3 7.1244 0.8819 5.0848 C.3 1 noname 0.0189 6 C4 6.2085 1.6017 2.8719 C.3 1 noname 0.0189 7 C5 4.5176 -1.1904 2.1908 C.2 1 noname 0.0427 8 C6 2.6836 -0.5894 3.8083 C.2 1 noname -0.0058 9 C7 8.4267 0.3847 4.4381 C.3 1 noname 0.0116 10 C8 7.5106 1.1999 2.1148 C.3 1 noname 0.0116 11 O2 5.8341 -1.3153 1.9191 O.3 1 noname -0.2686 12 C9 3.5215 -1.5819 1.2518 C.2 1 noname -0.0021 13 C10 1.7164 -0.9884 2.8505 C.2 1 noname -0.0431 14 N2 8.6758 0.8858 3.0252 N.3 1 noname -0.3004 15 C11 6.2867 -2.5914 2.3471 C.3 1 noname 0.0423 16 C12 2.0932 -1.4550 1.5443 C.2 1 noname -0.0157 17 C13 9.5163 -0.1095 2.3207 C.3 1 noname 0.0012 18 C14 1.0430 -1.7580 0.5510 C.2 1 noname -0.0053 19 C15 10.9022 -0.2497 2.9747 C.3 1 noname -0.0285 20 C16 -0.3376 -2.1325 0.8377 C.2 1 noname 0.0141 21 C17 1.4489 -1.6597 -0.8219 C.2 1 noname -0.0208 22 C18 11.7850 -1.2658 2.2608 C.3 1 noname -0.0489 23 C19 12.0169 0.2419 2.0585 C.3 1 noname -0.0489 24 C20 -0.9392 -2.2300 2.0104 C.1 1 noname -0.0194 25 C21 -1.2084 -2.4559 -0.2307 C.2 1 noname 0.0216 26 C22 0.5443 -1.9834 -1.8593 C.2 1 noname -0.0093 27 C23 -1.5333 -2.3242 3.0566 C.1 1 noname -0.0287 28 N3 -0.7234 -2.3718 -1.5059 N.2 1 noname -0.2587 29 C24 -2.5860 -2.8676 0.0225 C.3 1 noname 0.0440 30 C25 -2.1712 -2.4256 4.2239 C.2 1 noname -0.0258 31 C26 -2.8091 -4.2740 -0.5372 C.3 1 noname -0.0597 32 C27 -1.5396 -1.9651 5.4216 C.2 1 noname 0.0129 33 C28 -3.4845 -2.9939 4.3163 C.2 1 noname -0.0244 34 N4 -2.2437 -2.0979 6.6062 N.2 1 noname -0.2633 35 C29 -4.1921 -3.1211 5.5487 C.2 1 noname -0.0315 36 C30 -3.5062 -2.6429 6.7014 C.2 1 noname 0.0172 37 N5 -4.0988 -2.7241 7.9004 N.3 1 noname -0.1209 38 H1 7.1859 1.9603 5.2309 H 1 noname 0.0449 39 H2 6.8693 0.2322 5.9220 H 1 noname 0.0449 40 H3 5.3523 1.3992 2.2284 H 1 noname 0.0449 41 H4 6.3448 2.5943 3.3013 H 1 noname 0.0449 42 H5 2.3824 -0.2420 4.7965 H 1 noname 0.0631 43 H6 9.2346 0.8023 5.0389 H 1 noname 0.0444 44 H7 8.3185 -0.6960 4.3461 H 1 noname 0.0444 45 H8 7.2907 0.2655 1.5984 H 1 noname 0.0444 46 H9 7.8196 2.0771 1.5464 H 1 noname 0.0444 47 H10 3.8570 -1.9843 0.2960 H 1 noname 0.0656 48 H11 0.6625 -0.9353 3.1236 H 1 noname 0.0629 49 H12 6.2990 -2.6260 3.4365 H 1 noname 0.0535 50 H13 5.6155 -3.3614 1.9667 H 1 noname 0.0535 51 H14 7.2931 -2.7664 1.9667 H 1 noname 0.0535 52 H15 9.0067 -1.0648 2.4465 H 1 noname 0.0433 53 H16 9.6752 0.2959 1.3215 H 1 noname 0.0433 54 H17 10.6240 -0.0749 4.0140 H 1 noname 0.0316 55 H18 2.4569 -1.3351 -1.0800 H 1 noname 0.0645 56 H19 12.5164 -1.7775 2.8864 H 1 noname 0.0270 57 H20 11.3208 -1.7897 1.4253 H 1 noname 0.0270 58 H21 11.6952 0.6458 1.0986 H 1 noname 0.0270 59 H22 12.8908 0.6580 2.5597 H 1 noname 0.0270 60 H23 0.8193 -1.9344 -2.9129 H 1 noname 0.0839 61 H24 -2.6874 -2.9247 1.1063 H 1 noname 0.0329 62 H25 -3.2133 -2.1828 -0.5482 H 1 noname 0.0329 63 H26 -2.9209 -4.9793 0.2863 H 1 noname 0.0234 64 H27 -3.7116 -4.2829 -1.1484 H 1 noname 0.0234 65 H28 -1.9536 -4.5617 -1.1484 H 1 noname 0.0234 66 H29 -0.5435 -1.5226 5.4314 H 1 noname 0.0853 67 H30 -3.9684 -3.3463 3.4054 H 1 noname 0.0637 68 H31 -5.1905 -3.5548 5.6059 H 1 noname 0.0656 69 H32 -3.5381 -2.7547 8.7399 H 1 noname 0.1257 70 H33 -5.1063 -2.7547 7.9647 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 22 23 1 29 24 27 3 30 25 28 2 31 25 29 1 32 26 28 1 33 27 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 12 47 1 52 13 48 1 53 15 49 1 54 15 50 1 55 15 51 1 56 17 52 1 57 17 53 1 58 19 54 1 59 21 55 1 60 22 56 1 61 22 57 1 62 23 58 1 63 23 59 1 64 26 60 1 65 29 61 1 66 29 62 1 67 31 63 1 68 31 64 1 69 31 65 1 70 32 66 1 71 33 67 1 72 35 68 1 73 37 69 1 74 37 70 1 @SUBSTRUCTURE 1 noname 1