@MOLECULE 172243 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.2237 4.4812 0.2009 O.2 1 noname -0.2847 2 C1 1.7230 3.4598 0.7191 C.2 1 noname 0.0412 3 N1 1.3413 3.4786 2.0034 N.3 1 noname -0.0630 4 C2 1.5622 2.3045 -0.0369 C.2 1 noname 0.0450 5 C3 2.0119 4.3074 2.9262 C.3 1 noname -0.0057 6 C4 0.2690 2.6695 2.4321 C.3 1 noname -0.0057 7 N2 2.4444 2.0426 -1.0639 N.2 1 noname -0.2122 8 C5 0.4994 1.4254 0.2636 C.2 1 noname 0.0164 9 C6 2.3599 0.9190 -1.8662 C.2 1 noname 0.0231 10 C7 0.4301 0.2850 -0.5661 C.2 1 noname -0.0140 11 C8 1.3146 -0.0531 -1.6549 C.2 1 noname 0.0053 12 C9 1.1357 -1.2888 -2.4572 C.2 1 noname -0.0046 13 C10 0.0745 -2.2763 -2.2415 C.2 1 noname 0.0151 14 C11 2.0659 -1.5588 -3.5352 C.2 1 noname -0.0191 15 C12 -0.8453 -2.1971 -1.3210 C.1 1 noname -0.0193 16 C13 -0.0444 -3.4420 -3.0463 C.2 1 noname 0.0208 17 C14 1.9085 -2.7321 -4.3085 C.2 1 noname -0.0090 18 C15 -1.6244 -1.9867 -0.4373 C.1 1 noname -0.0287 19 N3 0.8837 -3.6030 -4.0371 N.2 1 noname -0.2580 20 C16 -1.1060 -4.4197 -2.8256 C.3 1 noname 0.0382 21 C17 -2.4022 -1.6422 0.5354 C.2 1 noname -0.0258 22 C18 -3.5678 -0.8696 0.2837 C.2 1 noname 0.0129 23 C19 -2.1361 -2.0892 1.8701 C.2 1 noname -0.0244 24 N4 -4.4250 -0.6481 1.3363 N.2 1 noname -0.2633 25 C20 -3.0385 -1.8471 2.9483 C.2 1 noname -0.0315 26 C21 -4.2069 -1.1136 2.6219 C.2 1 noname 0.0172 27 N5 -5.1163 -0.8663 3.5744 N.3 1 noname -0.1209 28 H1 1.7617 3.9981 3.9410 H 1 noname 0.0399 29 H2 3.0881 4.2225 2.7755 H 1 noname 0.0399 30 H3 1.7043 5.3421 2.7755 H 1 noname 0.0399 31 H4 0.2421 2.6492 3.5216 H 1 noname 0.0399 32 H5 -0.6680 3.0774 2.0530 H 1 noname 0.0399 33 H6 0.4041 1.6565 2.0530 H 1 noname 0.0399 34 H7 -0.2097 1.6119 1.0702 H 1 noname 0.0647 35 H8 3.1054 0.8013 -2.6527 H 1 noname 0.0846 36 H9 -0.3865 -0.4021 -0.3443 H 1 noname 0.0630 37 H10 2.8856 -0.8780 -3.7650 H 1 noname 0.0645 38 H11 2.5882 -2.9690 -5.1270 H 1 noname 0.0839 39 H12 -1.2558 -4.5577 -1.7548 H 1 noname 0.0296 40 H13 -2.0302 -4.0610 -3.2785 H 1 noname 0.0296 41 H14 -0.8244 -5.3703 -3.2785 H 1 noname 0.0296 42 H15 -3.7997 -0.4550 -0.6974 H 1 noname 0.0853 43 H16 -1.2135 -2.6332 2.0724 H 1 noname 0.0637 44 H17 -2.8467 -2.2015 3.9611 H 1 noname 0.0656 45 H18 -4.8264 -0.7731 4.5374 H 1 noname 0.1257 46 H19 -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 3 6 1 6 4 7 2 7 4 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 3 19 16 19 2 20 16 20 1 21 17 19 1 22 18 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 14 37 1 40 17 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 23 43 1 46 25 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1