@MOLECULE 174310 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 4.8660 3.5486 -1.0055 O.3 1 noname -0.3783 2 C1 3.7760 3.8178 -0.0781 C.3 1 noname 0.0625 3 C2 4.5294 2.8109 -2.2221 C.3 1 noname 0.0600 4 C3 3.0652 2.4909 0.3420 C.3 1 noname 0.0380 5 C4 3.5023 1.6582 -2.0090 C.3 1 noname 0.0299 6 N1 3.4261 1.3968 -0.5873 N.3 1 noname -0.0528 7 C5 3.3753 2.3310 1.8490 C.3 1 noname -0.0468 8 C6 3.7654 0.1278 -0.2068 C.2 1 noname 0.0954 9 N2 4.8988 -0.4902 -0.6508 N.2 1 noname -0.2297 10 N3 2.9637 -0.5482 0.6470 N.2 1 noname -0.2364 11 C7 5.2605 -1.7061 -0.1932 C.2 1 noname 0.0539 12 C8 3.2228 -1.7946 1.0996 C.2 1 noname 0.0579 13 N4 6.4214 -2.2761 -0.6057 N.2 1 noname -0.1928 14 C9 4.4496 -2.4149 0.7398 C.2 1 noname -0.0030 15 N5 2.2657 -2.3018 1.9411 N.3 1 noname -0.0852 16 C10 6.8711 -3.4874 -0.1485 C.2 1 noname 0.0344 17 C11 4.8902 -3.6662 1.2438 C.2 1 noname -0.0106 18 C12 2.3499 -2.2628 3.4104 C.3 1 noname 0.0365 19 C13 1.0817 -2.8050 1.2819 C.3 1 noname 0.0284 20 C14 8.0181 -3.9352 -0.8306 C.2 1 noname 0.0659 21 C15 6.1154 -4.2288 0.8032 C.2 1 noname 0.0006 22 C16 0.9603 -1.9734 4.0782 C.3 1 noname 0.0625 23 C17 3.3656 -1.2747 4.0308 C.3 1 noname -0.0469 24 C18 -0.1726 -2.0596 1.8237 C.3 1 noname 0.0599 25 C19 9.1413 -3.1581 -1.0922 C.2 1 noname 0.1016 26 C20 8.1023 -5.1079 -1.5776 C.2 1 noname 0.0788 27 O2 -0.0748 -1.4958 3.1677 O.3 1 noname -0.3783 28 O3 9.7388 -3.7705 -2.1401 O.3 1 noname -0.3446 29 C21 9.5775 -1.9528 -0.3933 C.3 1 noname 0.0634 30 N6 9.1344 -4.8965 -2.4160 N.2 1 noname -0.1791 31 C22 7.2616 -6.2971 -1.4747 C.3 1 noname 0.0522 32 H1 4.2517 4.2351 0.8094 H 1 noname 0.0582 33 H2 3.0596 4.4136 -0.6436 H 1 noname 0.0582 34 H3 4.0500 3.5493 -2.8649 H 1 noname 0.0580 35 H4 5.4675 2.3484 -2.5289 H 1 noname 0.0580 36 H5 1.9837 2.4340 0.2187 H 1 noname 0.0493 37 H6 2.5158 2.0188 -2.3003 H 1 noname 0.0459 38 H7 3.9057 0.7510 -2.4589 H 1 noname 0.0459 39 H8 3.4267 1.2712 2.0989 H 1 noname 0.0247 40 H9 4.3305 2.8045 2.0757 H 1 noname 0.0247 41 H10 2.5871 2.8045 2.4344 H 1 noname 0.0247 42 H11 4.2828 -4.1995 1.9751 H 1 noname 0.0632 43 H12 2.7246 -3.2756 3.5585 H 1 noname 0.0492 44 H13 1.2012 -2.5436 0.2304 H 1 noname 0.0459 45 H14 1.0064 -3.8512 1.5783 H 1 noname 0.0459 46 H15 6.4618 -5.1909 1.1805 H 1 noname 0.0645 47 H16 0.5766 -2.9271 4.4407 H 1 noname 0.0582 48 H17 1.1069 -1.1457 4.7722 H 1 noname 0.0582 49 H18 3.3087 -1.3300 5.1179 H 1 noname 0.0247 50 H19 4.3724 -1.5368 3.7058 H 1 noname 0.0247 51 H20 3.1312 -0.2610 3.7058 H 1 noname 0.0247 52 H21 -0.3143 -1.1881 1.1846 H 1 noname 0.0580 53 H22 -0.9622 -2.8060 1.9104 H 1 noname 0.0580 54 H23 9.5186 -2.1155 0.6829 H 1 noname 0.0301 55 H24 10.6066 -1.7244 -0.6705 H 1 noname 0.0301 56 H25 8.9328 -1.1187 -0.6705 H 1 noname 0.0301 57 H26 7.0942 -6.5339 -0.4240 H 1 noname 0.0296 58 H27 6.3047 -6.1089 -1.9616 H 1 noname 0.0296 59 H28 7.7582 -7.1364 -1.9616 H 1 noname 0.0296 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 2 34 26 31 1 35 28 30 1 36 2 32 1 37 2 33 1 38 3 34 1 39 3 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 7 39 1 44 7 40 1 45 7 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 31 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1