@MOLECULE 115919 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 1.9204 -0.5526 6.1230 O.2 1 noname -0.2922 2 C1 1.5850 0.3618 5.3395 C.2 1 noname 0.0266 3 N1 2.3699 1.6373 5.3113 N.3 1 noname -0.0656 4 C2 0.4206 0.1720 4.4533 C.2 1 noname 0.0246 5 C3 2.9884 1.9189 6.6386 C.3 1 noname 0.0076 6 C4 1.8534 2.8755 4.6384 C.3 1 noname 0.0076 7 C5 0.6204 -0.4199 3.1724 C.2 1 noname 0.0465 8 C6 -0.8594 0.5845 4.9271 C.2 1 noname -0.0019 9 C7 2.0247 2.6103 7.6469 C.3 1 noname -0.0241 10 C8 0.8026 3.6664 5.4659 C.3 1 noname -0.0241 11 O2 1.8444 -0.8312 2.7787 O.3 1 noname -0.2683 12 C9 -0.5103 -0.5635 2.3222 C.2 1 noname 0.0106 13 C10 -1.9834 0.4422 4.0711 C.2 1 noname -0.0298 14 C11 1.0195 3.6602 7.0247 C.3 1 noname 0.0121 15 C12 2.0349 -2.1850 3.1624 C.3 1 noname 0.0423 16 C13 -1.8126 -0.1357 2.7525 C.2 1 noname -0.0055 17 N2 -0.3278 3.6205 7.6861 N.3 1 noname -0.3002 18 C14 -2.9496 -0.2602 1.8663 C.2 1 noname 0.0476 19 C15 -0.3559 4.2766 9.0455 C.3 1 noname -0.0015 20 C16 -1.1542 2.3671 7.4918 C.3 1 noname -0.0015 21 N3 -3.9190 0.7014 2.0290 N.2 1 noname -0.2225 22 C17 -3.1359 -1.2688 0.8518 C.2 1 noname 0.0404 23 C18 -1.3255 3.6510 10.0956 C.3 1 noname -0.0403 24 C19 -1.0517 1.3753 8.6738 C.3 1 noname -0.0403 25 C20 -5.0630 0.7706 1.2893 C.2 1 noname 0.0454 26 C21 -2.3438 -2.2837 0.5371 C.1 1 noname -0.0101 27 C22 -4.3203 -1.1741 0.1006 C.2 1 noname 0.0369 28 C23 -1.3858 2.0899 10.0173 C.3 1 noname -0.0509 29 N4 -5.2285 -0.1860 0.3304 N.2 1 noname -0.2312 30 C24 -1.6462 -3.2163 0.2216 C.1 1 noname -0.0269 31 C25 -4.5821 -2.1557 -0.9480 C.3 1 noname 0.0467 32 C26 -0.8668 -4.2405 -0.1146 C.2 1 noname -0.0258 33 C27 -5.8820 -2.9003 -0.6365 C.3 1 noname -0.0597 34 C28 0.4071 -4.4049 0.5131 C.2 1 noname 0.0129 35 C29 -1.2767 -5.1976 -1.1016 C.2 1 noname -0.0243 36 N5 1.1756 -5.4868 0.1278 N.2 1 noname -0.2633 37 C30 -0.4666 -6.3071 -1.4836 C.2 1 noname -0.0315 38 C31 0.7885 -6.4123 -0.8210 C.2 1 noname 0.0173 39 N6 1.6093 -7.4274 -1.1234 N.3 1 noname -0.1209 40 H1 3.2244 0.9390 7.0537 H 1 noname 0.0436 41 H2 3.7879 2.6304 6.4324 H 1 noname 0.0436 42 H3 2.7216 3.5273 4.5409 H 1 noname 0.0436 43 H4 1.3372 2.5184 3.7472 H 1 noname 0.0436 44 H5 -0.9767 1.0016 5.9272 H 1 noname 0.0631 45 H6 1.4046 1.8068 8.0442 H 1 noname 0.0296 46 H7 2.6719 3.1799 8.3138 H 1 noname 0.0296 47 H8 0.9179 4.7050 5.1561 H 1 noname 0.0296 48 H9 -0.1419 3.1490 5.2974 H 1 noname 0.0296 49 H10 -0.3779 -1.0046 1.3343 H 1 noname 0.0657 50 H11 -2.9619 0.7715 4.4208 H 1 noname 0.0629 51 H12 1.5071 4.6051 7.2649 H 1 noname 0.0468 52 H13 2.0450 -2.2565 4.2500 H 1 noname 0.0535 53 H14 1.2217 -2.7930 2.7659 H 1 noname 0.0535 54 H15 2.9843 -2.5449 2.7659 H 1 noname 0.0535 55 H16 0.6491 4.1316 9.4418 H 1 noname 0.0430 56 H17 -0.7274 5.2839 8.8573 H 1 noname 0.0430 57 H18 -2.1908 2.7026 7.4621 H 1 noname 0.0430 58 H19 -0.7199 1.8619 6.6291 H 1 noname 0.0430 59 H20 -0.9035 3.8881 11.0722 H 1 noname 0.0279 60 H21 -2.3221 4.0051 9.8320 H 1 noname 0.0279 61 H22 -1.8281 0.6267 8.5160 H 1 noname 0.0279 62 H23 -0.0063 1.0723 8.7320 H 1 noname 0.0279 63 H24 -5.8065 1.5501 1.4559 H 1 noname 0.1061 64 H25 -0.6138 1.7488 10.7071 H 1 noname 0.0267 65 H26 -2.4311 1.8442 10.2045 H 1 noname 0.0267 66 H27 -4.7416 -1.5831 -1.8616 H 1 noname 0.0329 67 H28 -3.7676 -2.8779 -0.8925 H 1 noname 0.0329 68 H29 -6.0091 -2.9731 0.4436 H 1 noname 0.0234 69 H30 -6.7237 -2.3568 -1.0656 H 1 noname 0.0234 70 H31 -5.8390 -3.9013 -1.0656 H 1 noname 0.0234 71 H32 0.7852 -3.7187 1.2709 H 1 noname 0.0853 72 H33 -2.2472 -5.0764 -1.5828 H 1 noname 0.0637 73 H34 -0.7865 -7.0292 -2.2347 H 1 noname 0.0656 74 H35 1.2384 -8.3599 -1.2373 H 1 noname 0.1257 75 H36 2.5988 -7.2601 -1.2373 H 1 noname 0.1257 @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 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 22 27 2 29 23 28 1 30 24 28 1 31 25 29 2 32 26 30 3 33 27 31 1 34 27 29 1 35 30 32 1 36 31 33 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 15 52 1 57 15 53 1 58 15 54 1 59 19 55 1 60 19 56 1 61 20 57 1 62 20 58 1 63 23 59 1 64 23 60 1 65 24 61 1 66 24 62 1 67 25 63 1 68 28 64 1 69 28 65 1 70 31 66 1 71 31 67 1 72 33 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 35 72 1 77 37 73 1 78 39 74 1 79 39 75 1 @SUBSTRUCTURE 1 noname 1