@MOLECULE 172254 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.2237 4.4812 0.2009 O.2 1 noname -0.2855 2 C1 1.7230 3.4598 0.7191 C.2 1 noname 0.0396 3 N1 1.3413 3.4786 2.0034 N.3 1 noname -0.0671 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 0.0266 6 N2 2.4444 2.0426 -1.0639 N.2 1 noname -0.2125 7 C4 0.4994 1.4254 0.2636 C.2 1 noname 0.0161 8 C5 1.3839 4.1409 4.3114 C.3 1 noname 0.0593 9 C6 2.3599 0.9190 -1.8662 C.2 1 noname 0.0230 10 C7 0.4301 0.2850 -0.5661 C.2 1 noname -0.0141 11 O2 2.0592 4.9756 5.2407 O.3 1 noname -0.3832 12 C8 1.3146 -0.0531 -1.6549 C.2 1 noname 0.0050 13 C9 1.4763 4.8211 6.5263 C.3 1 noname 0.0356 14 C10 1.1357 -1.2888 -2.4572 C.2 1 noname -0.0046 15 C11 0.0745 -2.2763 -2.2415 C.2 1 noname 0.0151 16 C12 2.0659 -1.5588 -3.5352 C.2 1 noname -0.0191 17 C13 -0.8453 -2.1971 -1.3210 C.1 1 noname -0.0193 18 C14 -0.0444 -3.4420 -3.0463 C.2 1 noname 0.0208 19 C15 1.9085 -2.7321 -4.3085 C.2 1 noname -0.0090 20 C16 -1.6244 -1.9867 -0.4373 C.1 1 noname -0.0287 21 N3 0.8837 -3.6030 -4.0371 N.2 1 noname -0.2580 22 C17 -1.1060 -4.4197 -2.8256 C.3 1 noname 0.0382 23 C18 -2.4022 -1.6422 0.5354 C.2 1 noname -0.0258 24 C19 -3.5678 -0.8696 0.2837 C.2 1 noname 0.0129 25 C20 -2.1361 -2.0892 1.8701 C.2 1 noname -0.0244 26 N4 -4.4250 -0.6481 1.3363 N.2 1 noname -0.2633 27 C21 -3.0385 -1.8471 2.9483 C.2 1 noname -0.0315 28 C22 -4.2069 -1.1136 2.6219 C.2 1 noname 0.0172 29 N5 -5.1163 -0.8663 3.5744 N.3 1 noname -0.1209 30 H1 0.5691 2.8841 2.2688 H 1 noname 0.1314 31 H2 3.0323 3.9263 2.9677 H 1 noname 0.0457 32 H3 1.8241 5.3265 2.5882 H 1 noname 0.0457 33 H4 -0.2097 1.6119 1.0702 H 1 noname 0.0647 34 H5 0.3633 4.5211 4.2673 H 1 noname 0.0579 35 H6 1.5715 3.1209 4.6468 H 1 noname 0.0579 36 H7 3.1054 0.8013 -2.6527 H 1 noname 0.0846 37 H8 -0.3865 -0.4021 -0.3443 H 1 noname 0.0630 38 H9 1.3733 3.7600 6.7534 H 1 noname 0.0529 39 H10 2.1147 5.2924 7.2737 H 1 noname 0.0529 40 H11 0.4935 5.2924 6.5386 H 1 noname 0.0529 41 H12 2.8856 -0.8780 -3.7650 H 1 noname 0.0645 42 H13 2.5882 -2.9690 -5.1270 H 1 noname 0.0839 43 H14 -1.2558 -4.5577 -1.7548 H 1 noname 0.0296 44 H15 -2.0302 -4.0610 -3.2785 H 1 noname 0.0296 45 H16 -0.8244 -5.3703 -3.2785 H 1 noname 0.0296 46 H17 -3.7997 -0.4550 -0.6974 H 1 noname 0.0853 47 H18 -1.2135 -2.6332 2.0724 H 1 noname 0.0637 48 H19 -2.8467 -2.2015 3.9611 H 1 noname 0.0656 49 H20 -4.8264 -0.7731 4.5374 H 1 noname 0.1257 50 H21 -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 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 12 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 15 18 1 19 16 19 2 20 17 20 3 21 18 21 2 22 18 22 1 23 19 21 1 24 20 23 1 25 23 24 2 26 23 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 28 29 1 32 3 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 13 38 1 41 13 39 1 42 13 40 1 43 16 41 1 44 19 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 24 46 1 49 25 47 1 50 27 48 1 51 29 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1