@MOLECULE 50341052 41 44 1 SMALL USER_CHARGES @ATOM 1 N1 2.9630 -1.5336 1.1144 N.2 1 noname -0.2202 2 C1 3.1886 -0.5127 0.2268 C.2 1 noname 0.1047 3 C2 4.0006 -2.3172 1.5397 C.2 1 noname 0.0951 4 N2 4.4670 -0.2451 -0.2092 N.2 1 noname -0.2420 5 N3 2.1280 0.2276 -0.2434 N.3 1 noname 0.0005 6 N4 5.2581 -2.0468 1.0659 N.2 1 noname -0.2493 7 N5 3.7927 -3.3245 2.3985 N.3 1 noname -0.0590 8 C3 5.5211 -1.0148 0.2011 C.2 1 noname 0.0661 9 C4 0.9408 0.4856 0.3756 C.2 1 noname 0.0117 10 C5 2.0512 0.8699 -1.4277 C.2 1 noname -0.0662 11 C6 3.9262 -2.8508 3.7198 C.3 1 noname 0.0644 12 C7 6.8785 -0.7471 -0.2651 C.3 1 noname 0.0700 13 N6 0.1219 1.2709 -0.3458 N.2 1 noname -0.2315 14 N7 0.5799 0.2205 1.6490 N.3 1 noname 0.0254 15 C8 0.7939 1.5211 -1.4640 C.2 1 noname 0.0072 16 C9 2.9377 0.9473 -2.5455 C.2 1 noname -0.0355 17 C10 3.7148 -3.8747 4.5927 C.1 1 noname -0.1003 18 C11 0.8559 1.1014 2.6501 C.2 1 noname -0.0423 19 C12 0.3268 2.2648 -2.5764 C.2 1 noname -0.0099 20 C13 2.4776 1.6600 -3.6928 C.2 1 noname -0.0472 21 C14 3.5296 -4.7723 5.3580 C.1 1 noname -0.1090 22 N8 0.4718 0.9172 3.9201 N.3 1 noname -0.0199 23 C15 1.5682 2.3078 2.6065 C.2 1 noname -0.0061 24 C16 1.1977 2.3000 -3.7018 C.2 1 noname -0.0437 25 N9 0.8888 1.8954 4.6413 N.2 1 noname -0.3292 26 C17 1.5769 2.7811 3.8972 C.2 1 noname 0.0112 27 H1 3.5756 -4.2661 2.1045 H 1 noname 0.1322 28 H2 4.9646 -2.5473 3.8533 H 1 noname 0.0572 29 H3 3.1227 -2.1346 3.8915 H 1 noname 0.0572 30 H4 7.5383 -0.6171 0.5928 H 1 noname 0.0312 31 H5 7.2275 -1.5854 -0.8680 H 1 noname 0.0312 32 H6 6.8832 0.1609 -0.8680 H 1 noname 0.0312 33 H7 0.0994 -0.6438 1.8543 H 1 noname 0.1384 34 H8 3.9232 0.4822 -2.5238 H 1 noname 0.0643 35 H9 -0.6365 2.7748 -2.5669 H 1 noname 0.0645 36 H10 3.1137 1.7164 -4.5762 H 1 noname 0.0623 37 H11 3.6063 -4.4004 6.3797 H 1 noname 0.1238 38 H12 -0.0625 0.1420 4.2860 H 1 noname 0.1765 39 H13 2.0255 2.7843 1.7393 H 1 noname 0.0670 40 H14 0.8752 2.8326 -4.5965 H 1 noname 0.0623 41 H15 2.0451 3.6943 4.2645 H 1 noname 0.0857 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 8 1 11 7 11 1 12 8 12 1 13 9 13 2 14 9 14 1 15 10 15 2 16 10 16 1 17 11 17 1 18 13 15 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 3 23 18 22 1 24 18 23 2 25 19 24 2 26 20 24 1 27 22 25 1 28 23 26 1 29 25 26 2 30 7 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 14 33 1 37 16 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1