@MOLECULE 60123477 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 2.3078 -2.3044 2.1049 O.2 1 noname -0.2784 2 O2 0.9203 2.0307 1.8173 O.2 1 noname -0.2789 3 O3 1.3240 -3.6203 4.1017 O.2 1 noname -0.2894 4 N1 1.6353 -0.1484 1.9526 N.3 1 noname 0.0919 5 N2 8.5970 2.0625 2.6953 N.3 1 noname -0.3066 6 N3 -0.4256 0.5037 2.8825 N.3 1 noname 0.0390 7 N4 -1.8022 -1.0460 3.9691 N.3 1 noname -0.0346 8 C1 6.2750 1.3286 2.4971 C.3 1 noname -0.0378 9 C2 7.5600 1.6727 1.7413 C.3 1 noname 0.0062 10 C3 5.1898 0.9207 1.4987 C.3 1 noname -0.0506 11 C4 3.9048 0.5766 2.2545 C.3 1 noname -0.0393 12 C5 2.8195 0.1687 1.2561 C.3 1 noname 0.0153 13 C6 7.2910 2.8313 0.7788 C.3 1 noname -0.0496 14 C7 1.4371 -1.4448 2.3608 C.2 1 noname 0.0963 15 C8 0.2623 -1.8341 3.0693 C.2 1 noname 0.0926 16 C9 0.7205 0.8568 2.1975 C.2 1 noname 0.0343 17 C10 -0.6665 -0.7792 3.3099 C.2 1 noname -0.0547 18 C11 8.8541 0.9554 3.6149 C.3 1 noname -0.0133 19 C12 9.8249 2.3913 1.9731 C.3 1 noname -0.0133 20 C13 0.2934 -2.9386 3.9127 C.2 1 noname 0.1093 21 C14 -1.3863 1.4995 3.1537 C.3 1 noname 0.0016 22 C15 -2.0537 -2.2919 4.3934 C.2 1 noname -0.0704 23 C16 -0.9435 -3.2241 4.5389 C.2 1 noname 0.0385 24 C17 -3.4180 -2.7084 4.7049 C.3 1 noname -0.0292 25 H1 5.9410 2.1995 3.0611 H 1 noname 0.0282 26 H2 6.4667 0.5032 3.1827 H 1 noname 0.0282 27 H3 7.8940 0.8019 1.1772 H 1 noname 0.0464 28 H4 4.9981 1.7461 0.8130 H 1 noname 0.0267 29 H5 5.5238 0.0499 0.9346 H 1 noname 0.0267 30 H6 3.5707 1.4475 2.8186 H 1 noname 0.0280 31 H7 4.0965 -0.2487 2.9401 H 1 noname 0.0280 32 H8 2.6278 0.9941 0.5704 H 1 noname 0.0441 33 H9 3.1535 -0.7021 0.6920 H 1 noname 0.0441 34 H10 6.5178 2.5407 0.0676 H 1 noname 0.0246 35 H11 6.9569 3.7021 1.3429 H 1 noname 0.0246 36 H12 8.2064 3.0764 0.2404 H 1 noname 0.0246 37 H13 10.5981 2.6819 2.6843 H 1 noname 0.0394 38 H14 9.6332 3.2166 1.2874 H 1 noname 0.0394 39 H15 10.1589 1.5204 1.4090 H 1 noname 0.0394 40 H16 9.6273 1.2460 4.3262 H 1 noname 0.0394 41 H17 7.9387 0.7103 4.1534 H 1 noname 0.0394 42 H18 9.1881 0.0846 3.0509 H 1 noname 0.0394 43 H19 -2.4422 -0.3372 4.1392 H 1 noname 0.1348 44 H20 -1.7447 1.9237 2.2157 H 1 noname 0.0404 45 H21 -2.2227 1.0592 3.6964 H 1 noname 0.0404 46 H22 -0.9341 2.2855 3.7586 H 1 noname 0.0404 47 H23 -1.0568 -4.0763 5.0879 H 1 noname 0.0677 48 H24 -4.0404 -2.6082 3.8157 H 1 noname 0.0290 49 H25 -3.8171 -2.0794 5.5006 H 1 noname 0.0290 50 H26 -3.4148 -3.7485 5.0309 H 1 noname 0.0290 @BOND 1 1 14 2 2 2 16 2 3 3 20 2 4 4 12 1 5 4 14 1 6 4 16 1 7 9 5 1 8 5 18 1 9 5 19 1 10 6 16 1 11 6 17 1 12 6 21 1 13 7 17 1 14 7 22 1 15 7 43 1 16 8 9 1 17 8 10 1 18 8 25 1 19 8 26 1 20 9 13 1 21 9 27 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 32 1 29 12 33 1 30 13 34 1 31 13 35 1 32 13 36 1 33 14 15 1 34 15 17 2 35 15 20 1 36 18 40 1 37 18 41 1 38 18 42 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 23 1 43 21 44 1 44 21 45 1 45 21 46 1 46 22 23 2 47 22 24 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 @SUBSTRUCTURE 1 noname 1