@MOLECULE DB02269 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 3.8290 1.2292 0.5044 O.2 1 noname -0.2897 2 C1 2.8294 1.9019 0.8372 C.2 1 noname 0.0162 3 N1 2.9794 2.9910 1.6033 N.3 1 noname -0.0691 4 C2 1.5621 1.5202 0.4125 C.2 1 noname -0.0526 5 C3 4.2650 3.3782 2.0341 C.3 1 noname 0.0282 6 N2 1.3006 0.8708 -0.7437 N.3 1 noname -0.0180 7 C4 0.3796 1.7546 1.1221 C.2 1 noname -0.0059 8 C5 4.1621 4.5854 2.8487 C.2 1 noname -0.0377 9 C6 -0.0250 0.6616 -0.8125 C.2 1 noname -0.0708 10 C7 2.2521 0.4811 -1.7086 C.3 1 noname -0.0110 11 C8 -0.6294 1.2379 0.3185 C.2 1 noname -0.0155 12 C9 5.3072 5.1588 3.3892 C.2 1 noname -0.0285 13 C10 2.9191 5.1614 3.0839 C.2 1 noname -0.0285 14 C11 -0.7891 -0.0016 -1.8257 C.2 1 noname -0.0284 15 C12 2.4233 1.5538 -2.6841 C.2 1 noname -0.0396 16 C13 -2.0501 1.2613 0.4946 C.2 1 noname -0.0044 17 C14 5.2093 6.3081 4.1647 C.2 1 noname -0.0037 18 C15 2.8212 6.3107 3.8595 C.2 1 noname -0.0037 19 C16 -2.2019 -0.0412 -1.6283 C.2 1 noname -0.0147 20 C17 2.1505 1.3219 -4.0272 C.2 1 noname -0.0342 21 C18 2.8591 2.8070 -2.2697 C.2 1 noname -0.0545 22 C19 -2.8197 0.5935 -0.5035 C.2 1 noname 0.0095 23 C20 3.9663 6.8841 4.3999 C.2 1 noname 0.0114 24 C21 2.3136 2.3431 -4.9559 C.2 1 noname -0.0247 25 C22 3.0221 3.8283 -3.1985 C.2 1 noname -0.0516 26 O2 -4.1640 0.5592 -0.3846 O.3 1 noname -0.2709 27 N3 3.8683 8.0351 5.1766 N.4 1 noname 0.0350 28 C23 2.0467 2.1162 -6.2700 C.2 1 noname -0.0765 29 C24 2.7493 3.5963 -4.5416 C.2 1 noname -0.0432 30 C25 -4.5448 -0.5943 0.3509 C.3 1 noname 0.0784 31 C26 3.6886 7.6629 6.5789 C.3 1 noname -0.0162 32 C27 2.7226 8.8269 4.7319 C.3 1 noname -0.0162 33 C28 5.0907 8.8244 5.0346 C.3 1 noname -0.0162 34 N4 2.1962 3.0530 -7.1219 N.2 1 noname -0.2746 35 N5 1.6360 0.9351 -6.6605 N.3 1 noname -0.1373 36 C29 -5.9986 -0.6315 0.4795 C.2 1 noname -0.0434 37 C30 -6.5855 -0.6181 1.7395 C.2 1 noname -0.0497 38 C31 -6.7959 -0.6802 -0.6581 C.2 1 noname -0.0497 39 C32 -7.9696 -0.6535 1.8619 C.2 1 noname -0.0585 40 C33 -8.1801 -0.7156 -0.5356 C.2 1 noname -0.0585 41 C34 -8.7669 -0.7022 0.7243 C.2 1 noname -0.0611 42 H1 2.1462 3.5060 1.8494 H 1 noname 0.1317 43 H2 4.6219 2.5777 2.6821 H 1 noname 0.0483 44 H3 4.8210 3.6394 1.1337 H 1 noname 0.0483 45 H4 0.2683 2.2367 2.0933 H 1 noname 0.0651 46 H5 3.1969 0.3714 -1.1762 H 1 noname 0.0523 47 H6 1.8204 -0.3708 -2.2339 H 1 noname 0.0523 48 H7 6.2820 4.7071 3.2048 H 1 noname 0.0628 49 H8 2.0212 4.7117 2.6601 H 1 noname 0.0628 50 H9 -0.3203 -0.4521 -2.7005 H 1 noname 0.0643 51 H10 -2.5201 1.7601 1.3421 H 1 noname 0.0657 52 H11 6.1073 6.7578 4.5885 H 1 noname 0.0694 53 H12 1.8465 6.7624 4.0439 H 1 noname 0.0694 54 H13 -2.8229 -0.5681 -2.3528 H 1 noname 0.0650 55 H14 1.8088 0.3392 -4.3521 H 1 noname 0.0633 56 H15 3.0730 2.9889 -1.2165 H 1 noname 0.0626 57 H16 3.3638 4.8110 -2.8736 H 1 noname 0.0622 58 H17 2.8771 4.3972 -5.2699 H 1 noname 0.0630 59 H18 -4.2515 -1.4529 -0.2532 H 1 noname 0.0623 60 H19 -4.1347 -0.4673 1.3528 H 1 noname 0.0623 61 H20 3.6772 6.5766 6.6679 H 1 noname 0.0907 62 H21 4.5101 8.0673 7.1703 H 1 noname 0.0907 63 H22 2.7446 8.0673 6.9441 H 1 noname 0.0907 64 H23 2.1807 9.2014 5.6004 H 1 noname 0.0907 65 H24 3.0724 9.6670 4.1319 H 1 noname 0.0907 66 H25 2.0604 8.2027 4.1319 H 1 noname 0.0907 67 H26 5.4783 9.0747 6.0222 H 1 noname 0.0907 68 H27 5.8354 8.2458 4.4880 H 1 noname 0.0907 69 H28 4.8699 9.7411 4.4880 H 1 noname 0.0907 70 H29 2.3360 3.9286 -6.6384 H 1 noname 0.1888 71 H30 0.6515 0.7671 -6.8111 H 1 noname 0.1257 72 H31 2.3038 0.1925 -6.8111 H 1 noname 0.1257 73 H32 -5.9603 -0.5799 2.6315 H 1 noname 0.0626 74 H33 -6.3357 -0.6907 -1.6461 H 1 noname 0.0626 75 H34 -8.4298 -0.6430 2.8499 H 1 noname 0.0622 76 H35 -8.8053 -0.7538 -1.4277 H 1 noname 0.0622 77 H36 -9.8523 -0.7300 0.8203 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 11 2 15 10 15 1 16 11 16 1 17 12 17 1 18 13 18 2 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 2 23 17 23 2 24 18 23 1 25 19 22 1 26 20 24 1 27 21 25 2 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 2 32 25 29 1 33 26 30 1 34 27 31 1 35 27 32 1 36 27 33 1 37 28 34 2 38 28 35 1 39 30 36 1 40 36 37 2 41 36 38 1 42 37 39 1 43 38 40 2 44 39 41 2 45 40 41 1 46 3 42 1 47 5 43 1 48 5 44 1 49 7 45 1 50 10 46 1 51 10 47 1 52 12 48 1 53 13 49 1 54 14 50 1 55 16 51 1 56 17 52 1 57 18 53 1 58 19 54 1 59 20 55 1 60 21 56 1 61 25 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 33 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 37 73 1 78 38 74 1 79 39 75 1 80 40 76 1 81 41 77 1 @SUBSTRUCTURE 1 noname 1