@MOLECULE 50315456 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 4.2182 6.3666 4.7737 O.2 1 noname -0.2792 2 C1 4.5881 7.0599 3.8016 C.2 1 noname 0.1082 3 C2 5.5336 8.1551 3.7095 C.2 1 noname 0.0287 4 C3 4.2123 7.0286 2.4104 C.2 1 noname 0.0598 5 C4 6.3523 8.7241 4.7248 C.2 1 noname 0.0574 6 C5 5.5343 8.6496 2.3886 C.2 1 noname 0.0608 7 O2 4.7075 7.9654 1.5902 O.3 1 noname -0.1810 8 C6 3.4416 6.0441 1.9437 C.2 1 noname 0.0246 9 O3 6.3662 8.2372 5.9839 O.3 1 noname -0.2747 10 C7 7.1592 9.8392 4.3392 C.2 1 noname 0.0003 11 C8 6.3293 9.7599 1.9902 C.2 1 noname 0.0030 12 C9 3.2198 5.7152 0.6157 C.2 1 noname -0.0361 13 C10 7.1437 10.3497 3.0009 C.2 1 noname 0.0353 14 C11 2.3763 4.7137 0.1689 C.2 1 noname -0.0214 15 C12 3.9685 6.1148 -0.5076 C.2 1 noname -0.0905 16 O4 7.9167 11.4120 2.6901 O.3 1 noname -0.2805 17 C13 2.6214 4.5742 -1.2203 C.2 1 noname -0.0976 18 C14 1.5013 3.8387 0.8745 C.2 1 noname -0.0033 19 N1 3.5800 5.4269 -1.5980 N.3 1 noname -0.0638 20 C15 5.0170 7.1306 -0.4923 C.3 1 noname 0.0108 21 C16 2.0143 3.5514 -2.0002 C.2 1 noname -0.0334 22 C17 0.8847 2.8176 0.0983 C.2 1 noname 0.0096 23 C18 4.0917 5.5783 -2.9031 C.3 1 noname -0.0602 24 C19 1.1566 2.6611 -1.2914 C.2 1 noname -0.0157 25 O5 0.0174 1.9732 0.6959 O.3 1 noname -0.2765 26 C20 3.2767 6.6352 -3.6511 C.3 1 noname -0.0242 27 C21 0.7222 0.8466 1.1964 C.3 1 noname 0.0423 28 C22 3.8320 6.7995 -5.0673 C.3 1 noname -0.0009 29 N2 3.0532 7.8095 -5.7820 N.3 1 noname -0.3092 30 C23 3.5839 7.9665 -7.1352 C.3 1 noname -0.0136 31 C24 3.1417 9.0849 -5.0729 C.3 1 noname -0.0136 32 H1 2.9486 5.4553 2.7172 H 1 noname 0.0658 33 H2 6.3659 7.2776 5.9559 H 1 noname 0.2182 34 H3 7.8012 10.3113 5.0828 H 1 noname 0.0677 35 H4 6.3151 10.1375 0.9678 H 1 noname 0.0678 36 H5 8.2226 11.8323 3.4971 H 1 noname 0.2181 37 H6 1.3150 3.9441 1.9433 H 1 noname 0.0657 38 H7 5.2702 7.3760 0.5391 H 1 noname 0.0293 39 H8 5.9011 6.7480 -1.0023 H 1 noname 0.0293 40 H9 4.6625 8.0264 -1.0023 H 1 noname 0.0293 41 H10 2.1946 3.4560 -3.0709 H 1 noname 0.0643 42 H11 5.1047 5.9593 -2.7734 H 1 noname 0.0473 43 H12 3.9294 4.6167 -3.3900 H 1 noname 0.0473 44 H13 0.6937 1.8339 -1.8295 H 1 noname 0.0650 45 H14 2.2663 6.2393 -3.7533 H 1 noname 0.0296 46 H15 3.4417 7.5819 -3.1367 H 1 noname 0.0296 47 H16 0.7105 0.8654 2.2861 H 1 noname 0.0535 48 H17 0.2442 -0.0672 0.8436 H 1 noname 0.0535 49 H18 1.7531 0.8770 0.8436 H 1 noname 0.0535 50 H19 4.8404 7.2041 -4.9802 H 1 noname 0.0430 51 H20 3.6651 5.8615 -5.5968 H 1 noname 0.0430 52 H21 3.7560 6.9837 -7.5743 H 1 noname 0.0394 53 H22 2.8670 8.5163 -7.7451 H 1 noname 0.0394 54 H23 4.5241 8.5163 -7.0953 H 1 noname 0.0394 55 H24 3.1292 8.9047 -3.9980 H 1 noname 0.0394 56 H25 4.0687 9.5890 -5.3460 H 1 noname 0.0394 57 H26 2.2930 9.7121 -5.3460 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 17 21 1 23 17 19 1 24 18 22 2 25 19 23 1 26 21 24 2 27 22 25 1 28 22 24 1 29 23 26 1 30 25 27 1 31 26 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 16 36 1 40 18 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1