@MOLECULE 172242 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.2237 4.4812 0.2009 O.2 1 noname -0.2858 2 C1 1.7230 3.4598 0.7191 C.2 1 noname 0.0384 3 N1 1.3413 3.4786 2.0034 N.3 1 noname -0.0709 4 C2 1.5622 2.3045 -0.0369 C.2 1 noname 0.0449 5 C3 2.0119 4.3074 2.9262 C.3 1 noname -0.0085 6 N2 2.4444 2.0426 -1.0639 N.2 1 noname -0.2126 7 C4 0.4994 1.4254 0.2636 C.2 1 noname 0.0160 8 C5 2.3599 0.9190 -1.8662 C.2 1 noname 0.0230 9 C6 0.4301 0.2850 -0.5661 C.2 1 noname -0.0142 10 C7 1.3146 -0.0531 -1.6549 C.2 1 noname 0.0049 11 C8 1.1357 -1.2888 -2.4572 C.2 1 noname -0.0046 12 C9 0.0745 -2.2763 -2.2415 C.2 1 noname 0.0151 13 C10 2.0659 -1.5588 -3.5352 C.2 1 noname -0.0191 14 C11 -0.8453 -2.1971 -1.3210 C.1 1 noname -0.0193 15 C12 -0.0444 -3.4420 -3.0463 C.2 1 noname 0.0208 16 C13 1.9085 -2.7321 -4.3085 C.2 1 noname -0.0090 17 C14 -1.6244 -1.9867 -0.4373 C.1 1 noname -0.0287 18 N3 0.8837 -3.6030 -4.0371 N.2 1 noname -0.2580 19 C15 -1.1060 -4.4197 -2.8256 C.3 1 noname 0.0382 20 C16 -2.4022 -1.6422 0.5354 C.2 1 noname -0.0258 21 C17 -3.5678 -0.8696 0.2837 C.2 1 noname 0.0129 22 C18 -2.1361 -2.0892 1.8701 C.2 1 noname -0.0244 23 N4 -4.4250 -0.6481 1.3363 N.2 1 noname -0.2633 24 C19 -3.0385 -1.8471 2.9483 C.2 1 noname -0.0315 25 C20 -4.2069 -1.1136 2.6219 C.2 1 noname 0.0172 26 N5 -5.1163 -0.8663 3.5744 N.3 1 noname -0.1209 27 H1 0.5691 2.8841 2.2688 H 1 noname 0.1310 28 H2 1.7617 3.9981 3.9410 H 1 noname 0.0396 29 H3 3.0881 4.2225 2.7755 H 1 noname 0.0396 30 H4 1.7043 5.3421 2.7755 H 1 noname 0.0396 31 H5 -0.2097 1.6119 1.0702 H 1 noname 0.0647 32 H6 3.1054 0.8013 -2.6527 H 1 noname 0.0846 33 H7 -0.3865 -0.4021 -0.3443 H 1 noname 0.0630 34 H8 2.8856 -0.8780 -3.7650 H 1 noname 0.0645 35 H9 2.5882 -2.9690 -5.1270 H 1 noname 0.0839 36 H10 -1.2558 -4.5577 -1.7548 H 1 noname 0.0296 37 H11 -2.0302 -4.0610 -3.2785 H 1 noname 0.0296 38 H12 -0.8244 -5.3703 -3.2785 H 1 noname 0.0296 39 H13 -3.7997 -0.4550 -0.6974 H 1 noname 0.0853 40 H14 -1.2135 -2.6332 2.0724 H 1 noname 0.0637 41 H15 -2.8467 -2.2015 3.9611 H 1 noname 0.0656 42 H16 -4.8264 -0.7731 4.5374 H 1 noname 0.1257 43 H17 -6.0917 -0.7731 3.3294 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 3 18 15 18 2 19 15 19 1 20 16 18 1 21 17 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 3 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 13 34 1 37 16 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 21 39 1 42 22 40 1 43 24 41 1 44 26 42 1 45 26 43 1 @SUBSTRUCTURE 1 noname 1