@MOLECULE 245473 44 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.1980 1.6980 -0.8138 O.2 1 noname -0.2510 2 C1 0.7776 1.1404 0.2229 C.2 1 noname 0.1303 3 N1 1.2335 -0.0460 0.6962 N.3 1 noname -0.1046 4 N2 -0.1902 1.6386 1.0202 N.3 1 noname -0.1055 5 C2 0.5540 -0.2731 1.8506 C.2 1 noname 0.0296 6 C3 2.2977 -0.8514 0.1250 C.3 1 noname 0.0237 7 C4 -0.3481 0.7740 2.0264 C.2 1 noname 0.0324 8 C5 -0.8995 2.8419 0.8280 C.3 1 noname 0.0008 9 C6 0.6668 -1.2480 2.8792 C.2 1 noname 0.0151 10 C7 1.7323 -2.0275 -0.6977 C.3 1 noname -0.0351 11 C8 2.5292 -0.9283 -1.3991 C.3 1 noname -0.0351 12 C9 -1.2310 0.8545 3.1241 C.2 1 noname 0.0270 13 C10 -0.2768 -1.1997 3.9633 C.2 1 noname 0.0403 14 C11 1.7802 -2.0870 2.9749 C.2 1 noname -0.0119 15 N3 -1.1680 -0.1650 4.0329 N.2 1 noname -0.2399 16 C12 -0.2426 -2.1305 5.0380 C.2 1 noname -0.0080 17 C13 2.0321 -2.8032 4.1835 C.2 1 noname -0.0328 18 C14 0.9364 -2.9242 5.1237 C.2 1 noname -0.0286 19 C15 3.4235 -3.1847 4.4746 C.2 1 noname -0.0382 20 C16 3.7902 -3.7809 5.7266 C.2 1 noname 0.0031 21 C17 4.5192 -2.9546 3.5558 C.2 1 noname -0.0222 22 N4 5.0948 -4.0574 6.0543 N.2 1 noname -0.2529 23 C18 5.8228 -3.3820 3.8679 C.2 1 noname -0.0067 24 C19 6.0917 -3.8351 5.1523 C.2 1 noname 0.0558 25 C20 6.9769 -3.4700 3.1125 C.2 1 noname -0.0327 26 N5 7.3950 -4.1246 5.2268 N.3 1 noname -0.0431 27 C21 7.9441 -3.9640 3.9898 C.2 1 noname -0.1139 28 H1 2.9591 -0.6396 0.9652 H 1 noname 0.0476 29 H2 -1.1534 3.2727 1.7966 H 1 noname 0.0404 30 H3 -0.2800 3.5436 0.2694 H 1 noname 0.0404 31 H4 -1.8134 2.6398 0.2694 H 1 noname 0.0404 32 H5 2.2494 -2.9794 -0.5770 H 1 noname 0.0283 33 H6 0.6559 -2.0098 -0.8681 H 1 noname 0.0283 34 H7 1.9435 -0.2338 -2.0013 H 1 noname 0.0283 35 H8 3.5370 -1.2034 -1.7102 H 1 noname 0.0283 36 H9 -1.9358 1.6740 3.2648 H 1 noname 0.0857 37 H10 2.4449 -2.1816 2.1163 H 1 noname 0.0636 38 H11 -1.0641 -2.2290 5.7476 H 1 noname 0.0645 39 H12 1.0023 -3.6482 5.9358 H 1 noname 0.0629 40 H13 3.0358 -4.0382 6.4701 H 1 noname 0.0846 41 H14 4.3587 -2.4467 2.6048 H 1 noname 0.0637 42 H15 7.0974 -3.2086 2.0612 H 1 noname 0.0643 43 H16 7.8777 -4.4124 6.0661 H 1 noname 0.1537 44 H17 8.9811 -4.1921 3.7436 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 11 1 16 12 15 2 17 13 16 2 18 13 15 1 19 14 17 1 20 16 18 1 21 17 19 1 22 17 18 2 23 19 20 2 24 19 21 1 25 20 22 1 26 21 23 2 27 22 24 2 28 23 25 1 29 23 24 1 30 24 26 1 31 25 27 2 32 26 27 1 33 6 28 1 34 8 29 1 35 8 30 1 36 8 31 1 37 10 32 1 38 10 33 1 39 11 34 1 40 11 35 1 41 12 36 1 42 14 37 1 43 16 38 1 44 18 39 1 45 20 40 1 46 21 41 1 47 25 42 1 48 26 43 1 49 27 44 1 @SUBSTRUCTURE 1 noname 1