@MOLECULE DB02155 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 6.8546 -0.3590 5.9082 O.2 1 noname -0.2578 2 C1 7.2722 -1.1694 5.0529 C.2 1 noname 0.0915 3 O2 7.5245 -0.8179 3.6982 O.3 1 noname -0.2034 4 C2 7.5494 -2.5669 5.3419 C.2 1 noname 0.0144 5 C3 7.3811 0.5837 3.6785 C.3 1 noname 0.0913 6 C4 6.6831 -3.5510 4.7771 C.2 1 noname 0.0081 7 C5 8.6960 -2.8667 6.1514 C.2 1 noname 0.0081 8 C6 8.7263 1.3396 3.3945 C.3 1 noname 0.0921 9 C7 6.1034 1.0000 2.9197 C.3 1 noname -0.0227 10 C8 6.9823 -4.9147 5.0511 C.2 1 noname -0.0001 11 C9 8.9747 -4.2374 6.4220 C.2 1 noname -0.0001 12 N1 9.4856 1.2836 4.6332 N.2 1 noname -0.2222 13 C10 8.6880 2.8388 2.9789 C.3 1 noname 0.0204 14 C11 5.4937 2.2246 3.6113 C.3 1 noname -0.0381 15 C12 8.1117 -5.2500 5.8687 C.2 1 noname 0.0076 16 C13 10.6297 0.7213 4.6548 C.2 1 noname -0.0002 17 N2 7.6806 3.6415 3.6883 N.3 1 noname -0.3144 18 C14 6.2708 3.5111 3.1912 C.3 1 noname -0.0046 19 C15 8.3666 -6.6939 6.2000 C.2 1 noname 0.0756 20 O3 11.1248 0.1900 3.5525 O.3 1 noname -0.2610 21 C16 11.3399 0.6689 5.8134 C.2 1 noname -0.0318 22 O4 9.5335 -7.1326 6.2916 O.2 1 noname -0.2942 23 C17 7.1905 -7.5946 6.4177 C.2 1 noname 0.0185 24 C18 12.2080 -0.3908 6.0491 C.2 1 noname -0.0181 25 C19 11.1976 1.6750 6.7619 C.2 1 noname -0.0230 26 C20 6.1472 -7.1777 7.3104 C.2 1 noname 0.0233 27 C21 7.0826 -8.8323 5.6771 C.2 1 noname 0.0175 28 C22 12.9339 -0.4443 7.2333 C.2 1 noname -0.0156 29 C23 11.9235 1.6214 7.9461 C.2 1 noname -0.0217 30 O5 6.3017 -6.0618 8.0543 O.3 1 noname -0.2807 31 C24 4.9414 -7.9452 7.4128 C.2 1 noname -0.0100 32 C25 5.8895 -9.6170 5.7912 C.2 1 noname -0.0007 33 C26 12.7916 0.5618 8.1818 C.2 1 noname 0.0058 34 C27 13.8457 -1.5574 7.4809 C.3 1 noname 0.0234 35 C28 4.8341 -9.1416 6.6445 C.2 1 noname -0.0049 36 O6 5.7588 -10.7769 5.1129 O.3 1 noname -0.2785 37 O7 13.4966 0.5098 9.3319 O.3 1 noname -0.2843 38 C29 14.3969 -2.0711 6.1493 C.3 1 noname -0.0494 39 C30 13.0933 -2.6849 8.1905 C.3 1 noname -0.0583 40 C31 5.1776 -10.5197 3.8431 C.3 1 noname 0.0423 41 C32 15.1493 -0.9435 5.4398 C.3 1 noname -0.0648 42 H1 7.1662 0.8175 4.7212 H 1 noname 0.0633 43 H2 5.8277 -3.2725 4.1616 H 1 noname 0.0631 44 H3 9.3351 -2.0781 6.5484 H 1 noname 0.0631 45 H4 9.1972 0.8212 2.5593 H 1 noname 0.0593 46 H5 6.4131 1.3214 1.9253 H 1 noname 0.0294 47 H6 5.3867 0.1862 3.0308 H 1 noname 0.0294 48 H7 6.3491 -5.6992 4.6365 H 1 noname 0.0630 49 H8 9.8313 -4.5060 7.0401 H 1 noname 0.0630 50 H9 9.6431 3.2722 3.2756 H 1 noname 0.0451 51 H10 8.3770 2.8682 1.9346 H 1 noname 0.0451 52 H11 4.4797 2.3237 3.2238 H 1 noname 0.0280 53 H12 5.6577 2.0877 4.6801 H 1 noname 0.0280 54 H13 7.9382 4.2389 4.4608 H 1 noname 0.1223 55 H14 6.3695 3.4618 2.1068 H 1 noname 0.0427 56 H15 5.7426 4.3453 3.6530 H 1 noname 0.0427 57 H16 11.0956 -0.7674 3.6176 H 1 noname 0.2199 58 H17 12.3196 -1.1798 5.3054 H 1 noname 0.0634 59 H18 10.5169 2.5060 6.5770 H 1 noname 0.0631 60 H19 7.8963 -9.1718 5.0362 H 1 noname 0.0658 61 H20 11.8120 2.4104 8.6898 H 1 noname 0.0650 62 H21 6.2699 -6.2913 8.9859 H 1 noname 0.2182 63 H22 4.1246 -7.6263 8.0602 H 1 noname 0.0651 64 H23 14.6502 -1.1756 8.1095 H 1 noname 0.0350 65 H24 3.9096 -9.7150 6.7121 H 1 noname 0.0651 66 H25 13.6455 -0.4070 9.5748 H 1 noname 0.2182 67 H26 15.1329 -2.8387 6.3885 H 1 noname 0.0270 68 H27 13.5367 -2.3161 5.5263 H 1 noname 0.0270 69 H28 13.1792 -2.5563 9.2694 H 1 noname 0.0236 70 H29 12.0421 -2.6569 7.9037 H 1 noname 0.0236 71 H30 13.5227 -3.6449 7.9037 H 1 noname 0.0236 72 H31 4.9515 -11.4646 3.3490 H 1 noname 0.0535 73 H32 4.2584 -9.9486 3.9732 H 1 noname 0.0535 74 H33 5.8769 -9.9486 3.2324 H 1 noname 0.0535 75 H34 15.5925 -0.2793 6.1818 H 1 noname 0.0230 76 H35 15.9360 -1.3680 4.8160 H 1 noname 0.0230 77 H36 14.4554 -0.3800 4.8160 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 12 16 2 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 17 18 1 23 19 22 2 24 19 23 1 25 21 24 2 26 21 25 1 27 23 26 2 28 23 27 1 29 24 28 1 30 25 29 2 31 26 30 1 32 26 31 1 33 27 32 2 34 28 33 2 35 28 34 1 36 29 33 1 37 31 35 2 38 32 36 1 39 32 35 1 40 33 37 1 41 34 38 1 42 34 39 1 43 36 40 1 44 38 41 1 45 5 42 1 46 6 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 10 48 1 52 11 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 14 53 1 57 17 54 1 58 18 55 1 59 18 56 1 60 20 57 1 61 24 58 1 62 25 59 1 63 27 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 34 64 1 68 35 65 1 69 37 66 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 75 40 72 1 76 40 73 1 77 40 74 1 78 41 75 1 79 41 76 1 80 41 77 1 @SUBSTRUCTURE 1 noname 1