@MOLECULE 50328601 69 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.2306 1.5645 2.1621 O.2 1 noname -0.2760 2 C1 1.3614 1.6249 1.2659 C.2 1 noname 0.1023 3 N1 1.0218 0.4555 0.5829 N.3 1 noname -0.1128 4 C2 0.7649 2.8695 0.9867 C.2 1 noname 0.0511 5 C3 0.2107 0.5009 -0.5801 C.2 1 noname 0.0145 6 C4 1.5427 -0.6739 1.2008 C.2 1 noname -0.0228 7 C5 -0.2321 2.8806 -0.0092 C.2 1 noname 0.0025 8 C6 0.0739 -0.4775 -1.6451 C.2 1 noname 0.0171 9 C7 -0.5306 1.7273 -0.7735 C.2 1 noname 0.0118 10 C8 0.9974 -1.1865 2.4407 C.2 1 noname 0.0256 11 C9 2.7102 -1.2065 0.6019 C.2 1 noname -0.0236 12 C10 -0.8979 -0.2648 -2.6908 C.2 1 noname 0.0401 13 C11 0.9471 -1.5871 -1.8462 C.2 1 noname -0.0116 14 C12 -1.5151 1.8669 -1.7729 C.2 1 noname 0.0095 15 O2 -0.1458 -0.6839 2.9536 O.3 1 noname -0.2691 16 C13 1.6962 -2.2324 3.1046 C.2 1 noname -0.0293 17 C14 3.3746 -2.2648 1.2399 C.2 1 noname -0.0688 18 N2 -1.6623 0.8579 -2.6633 N.2 1 noname -0.2431 19 C15 -1.0716 -1.1144 -3.8210 C.2 1 noname -0.0082 20 C16 0.9185 -2.4118 -3.0103 C.2 1 noname -0.0331 21 C17 -1.2531 -1.4150 2.4478 C.3 1 noname 0.0424 22 C18 2.8894 -2.7466 2.5067 C.2 1 noname -0.0203 23 C19 -0.1385 -2.1774 -3.9556 C.2 1 noname -0.0284 24 C20 1.9861 -3.3793 -3.2477 C.2 1 noname -0.0129 25 N3 3.6582 -3.7204 3.1573 N.3 1 noname -0.1336 26 C21 1.7934 -4.6387 -3.9054 C.2 1 noname 0.0035 27 C22 3.3299 -3.0698 -2.8542 C.2 1 noname -0.0214 28 C23 4.2974 -3.4634 4.4587 C.3 1 noname 0.0045 29 C24 4.0315 -4.9681 2.5063 C.3 1 noname 0.0045 30 N4 2.8579 -5.4548 -4.1893 N.2 1 noname -0.2447 31 C25 4.4248 -3.9005 -3.1336 C.2 1 noname 0.0063 32 C26 5.7726 -3.9859 4.6810 C.3 1 noname -0.0247 33 C27 5.5728 -5.1116 2.2623 C.3 1 noname -0.0247 34 C28 4.1471 -5.1191 -3.8569 C.2 1 noname 0.0246 35 C29 5.7496 -3.5029 -2.7818 C.2 1 noname -0.0398 36 C30 6.4761 -4.5682 3.4147 C.3 1 noname 0.0064 37 C31 5.2310 -5.9786 -4.2248 C.2 1 noname -0.0164 38 C32 6.8161 -4.3691 -3.1726 C.2 1 noname -0.0589 39 N5 7.4269 -5.6030 3.8179 N.3 1 noname -0.3276 40 C33 6.5598 -5.5874 -3.8657 C.2 1 noname -0.0523 41 H1 1.0594 3.7769 1.5140 H 1 noname 0.0675 42 H2 -0.7849 3.8020 -0.1926 H 1 noname 0.0631 43 H3 3.0925 -0.8072 -0.3375 H 1 noname 0.0641 44 H4 1.6754 -1.8171 -1.0685 H 1 noname 0.0636 45 H5 -2.1554 2.7451 -1.8562 H 1 noname 0.0846 46 H6 1.3259 -2.6304 4.0494 H 1 noname 0.0667 47 H7 4.2499 -2.7037 0.7610 H 1 noname 0.0639 48 H8 -1.8737 -0.9597 -4.5427 H 1 noname 0.0645 49 H9 -1.8419 -1.8038 3.2786 H 1 noname 0.0535 50 H10 -1.8740 -0.7585 1.8382 H 1 noname 0.0535 51 H11 -0.8933 -2.2439 1.8382 H 1 noname 0.0535 52 H12 -0.2373 -2.8381 -4.8169 H 1 noname 0.0629 53 H13 0.8036 -4.9876 -4.1998 H 1 noname 0.0846 54 H14 3.5313 -2.1473 -2.3098 H 1 noname 0.0636 55 H15 4.3465 -2.3755 4.5048 H 1 noname 0.0435 56 H16 3.6685 -4.0109 5.1607 H 1 noname 0.0435 57 H17 3.7428 -5.7429 3.2166 H 1 noname 0.0435 58 H18 3.5522 -4.9192 1.5285 H 1 noname 0.0435 59 H19 6.3583 -3.1089 4.9564 H 1 noname 0.0295 60 H20 5.6881 -4.8241 5.3727 H 1 noname 0.0295 61 H21 5.7657 -6.1836 2.2213 H 1 noname 0.0295 62 H22 5.7935 -4.4847 1.3984 H 1 noname 0.0295 63 H23 5.9387 -2.5774 -2.2379 H 1 noname 0.0629 64 H24 7.0262 -3.7330 2.9811 H 1 noname 0.0463 65 H25 5.0490 -6.9078 -4.7648 H 1 noname 0.0645 66 H26 7.8446 -4.0953 -2.9377 H 1 noname 0.0622 67 H27 7.1112 -6.5523 3.9572 H 1 noname 0.1186 68 H28 8.3994 -5.3687 3.9572 H 1 noname 0.1186 69 H29 7.3979 -6.2336 -4.1266 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 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 8 13 2 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 12 18 1 19 12 19 2 20 13 20 1 21 14 18 2 22 15 21 1 23 16 22 2 24 17 22 1 25 19 23 1 26 20 24 1 27 20 23 2 28 22 25 1 29 24 26 1 30 24 27 2 31 25 28 1 32 25 29 1 33 26 30 2 34 27 31 1 35 28 32 1 36 29 33 1 37 30 34 1 38 31 35 2 39 31 34 1 40 32 36 1 41 33 36 1 42 34 37 2 43 35 38 1 44 36 39 1 45 37 40 1 46 38 40 2 47 4 41 1 48 7 42 1 49 11 43 1 50 13 44 1 51 14 45 1 52 16 46 1 53 17 47 1 54 19 48 1 55 21 49 1 56 21 50 1 57 21 51 1 58 23 52 1 59 26 53 1 60 27 54 1 61 28 55 1 62 28 56 1 63 29 57 1 64 29 58 1 65 32 59 1 66 32 60 1 67 33 61 1 68 33 62 1 69 35 63 1 70 36 64 1 71 37 65 1 72 38 66 1 73 39 67 1 74 39 68 1 75 40 69 1 @SUBSTRUCTURE 1 noname 1