@MOLECULE 50042923 57 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6703 -1.1509 1.2719 O.2 1 noname -0.2483 2 C1 0.1427 -0.2598 0.9440 C.2 1 noname 0.1374 3 N1 1.4883 -0.4278 0.9311 N.3 1 noname -0.1003 4 N2 -0.2143 0.9849 0.5603 N.3 1 noname -0.1034 5 C2 2.1526 -1.6023 1.2864 C.2 1 noname -0.0156 6 C3 1.9965 0.7668 0.4814 C.2 1 noname 0.0320 7 C4 0.9191 1.6419 0.2951 C.2 1 noname 0.0359 8 C5 -1.5260 1.4920 0.4593 C.3 1 noname 0.0008 9 C6 1.7086 -2.9143 0.8660 C.2 1 noname -0.0243 10 C7 3.3534 -1.4542 2.0443 C.2 1 noname -0.0243 11 C8 3.2759 1.2528 0.0993 C.2 1 noname 0.0182 12 C9 1.0800 2.9843 -0.1290 C.2 1 noname 0.0280 13 C10 2.5387 -4.0406 1.1048 C.2 1 noname -0.0413 14 C11 4.2120 -2.5553 2.2339 C.2 1 noname -0.0413 15 C12 3.4844 2.6510 -0.1867 C.2 1 noname 0.0429 16 C13 4.3019 0.3768 -0.2355 C.2 1 noname -0.0093 17 N3 2.3646 3.4300 -0.3007 N.2 1 noname -0.2373 18 C14 3.8150 -3.8324 1.7303 C.2 1 noname -0.0396 19 C15 4.7700 3.1992 -0.4748 C.2 1 noname -0.0074 20 C16 5.5473 0.8110 -0.7324 C.2 1 noname -0.0322 21 C17 4.6854 -5.0047 1.9706 C.3 1 noname 0.0823 22 C18 5.7982 2.2376 -0.7310 C.2 1 noname -0.0264 23 C19 6.3540 -0.2535 -1.3377 C.2 1 noname -0.0129 24 C20 4.0077 -6.1721 2.1518 C.1 1 noname 0.0687 25 C21 5.4561 -5.4424 0.7086 C.3 1 noname -0.0285 26 C22 6.2279 -4.9273 1.9206 C.3 1 noname -0.0285 27 C23 7.4961 0.0936 -2.1225 C.2 1 noname 0.0035 28 C24 6.0493 -1.6756 -1.3509 C.2 1 noname -0.0213 29 N4 3.4365 -7.1562 2.3045 N.1 1 noname -0.1921 30 N5 8.2018 -0.8705 -2.7973 N.2 1 noname -0.2447 31 C25 6.7618 -2.6914 -2.0458 C.2 1 noname 0.0063 32 C26 7.8806 -2.2059 -2.7787 C.2 1 noname 0.0246 33 C27 6.1015 -3.8403 -2.4656 C.2 1 noname -0.0398 34 C28 8.6434 -3.0974 -3.5239 C.2 1 noname -0.0164 35 C29 6.5342 -4.5149 -3.6013 C.2 1 noname -0.0589 36 C30 7.9419 -4.2940 -3.9749 C.2 1 noname -0.0523 37 H1 -1.9327 1.6493 1.4583 H 1 noname 0.0404 38 H2 -1.5088 2.4396 -0.0792 H 1 noname 0.0404 39 H3 -2.1507 0.7794 -0.0792 H 1 noname 0.0404 40 H4 0.7486 -3.0542 0.3693 H 1 noname 0.0639 41 H5 3.6171 -0.4915 2.4823 H 1 noname 0.0639 42 H6 0.2408 3.6538 -0.3176 H 1 noname 0.0857 43 H7 2.2053 -5.0373 0.8159 H 1 noname 0.0626 44 H8 5.1591 -2.4225 2.7569 H 1 noname 0.0626 45 H9 4.1232 -0.6903 -0.1035 H 1 noname 0.0636 46 H10 4.9531 4.2735 -0.4975 H 1 noname 0.0645 47 H11 6.8051 2.6036 -0.9315 H 1 noname 0.0629 48 H12 5.5110 -6.5177 0.5387 H 1 noname 0.0287 49 H13 5.4009 -4.7590 -0.1387 H 1 noname 0.0287 50 H14 6.6476 -3.9264 1.8203 H 1 noname 0.0287 51 H15 6.7577 -5.6852 2.4977 H 1 noname 0.0287 52 H16 7.8391 1.1246 -2.2091 H 1 noname 0.0846 53 H17 5.1900 -2.0189 -0.7749 H 1 noname 0.0636 54 H18 5.2444 -4.2122 -1.9042 H 1 noname 0.0629 55 H19 9.6905 -2.8793 -3.7343 H 1 noname 0.0645 56 H20 5.8384 -5.1538 -4.1451 H 1 noname 0.0622 57 H21 8.4692 -5.0227 -4.5906 H 1 noname 0.0623 @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 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 2 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 2 21 15 17 1 22 16 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 22 2 27 21 24 1 28 21 25 1 29 21 26 1 30 23 27 1 31 23 28 2 32 24 29 3 33 25 26 1 34 27 30 2 35 28 31 1 36 30 32 1 37 31 33 2 38 31 32 1 39 32 34 2 40 33 35 1 41 34 36 1 42 35 36 2 43 8 37 1 44 8 38 1 45 8 39 1 46 9 40 1 47 10 41 1 48 12 42 1 49 13 43 1 50 14 44 1 51 16 45 1 52 19 46 1 53 22 47 1 54 25 48 1 55 25 49 1 56 26 50 1 57 26 51 1 58 27 52 1 59 28 53 1 60 33 54 1 61 34 55 1 62 35 56 1 63 36 57 1 @SUBSTRUCTURE 1 noname 1