@MOLECULE 115958 77 81 1 SMALL USER_CHARGES @ATOM 1 O1 2.7125 5.5822 14.7175 O.2 1 noname -0.2948 2 C1 1.9723 6.4455 14.1984 C.2 1 noname 0.0154 3 N1 1.1406 7.3330 15.0756 N.3 1 noname -0.0677 4 C2 1.9272 6.5786 12.7381 C.2 1 noname -0.0086 5 C3 0.5814 6.5002 16.1743 C.3 1 noname 0.0076 6 C4 0.1214 8.2887 14.5005 C.3 1 noname 0.0076 7 C5 2.9962 7.3659 12.2321 C.2 1 noname -0.0069 8 C6 0.9191 5.9596 11.9329 C.2 1 noname -0.0110 9 C7 -0.5746 5.6054 15.6628 C.3 1 noname -0.0241 10 C8 -1.1205 7.5702 13.8877 C.3 1 noname -0.0241 11 C9 3.0434 7.5716 10.8329 C.2 1 noname -0.0240 12 C10 4.0043 7.9391 13.1192 C.3 1 noname 0.0087 13 C11 0.9825 6.1873 10.5241 C.2 1 noname -0.0274 14 C12 -1.6362 6.4555 14.8575 C.3 1 noname 0.0121 15 C13 2.0521 6.9933 9.9744 C.2 1 noname -0.0147 16 N2 -2.8256 5.7231 14.3317 N.3 1 noname -0.3002 17 C14 2.1538 7.2611 8.5478 C.2 1 noname 0.0474 18 C15 -3.7080 5.7473 15.5370 C.3 1 noname -0.0015 19 C16 -2.5305 4.3996 13.6614 C.3 1 noname -0.0015 20 N3 0.9228 7.3411 7.8993 N.2 1 noname -0.2232 21 C17 3.3763 7.4633 7.7962 C.2 1 noname 0.0397 22 C18 -5.1350 5.1995 15.4361 C.3 1 noname -0.0404 23 C19 -3.7174 3.6597 12.9888 C.3 1 noname -0.0404 24 C20 0.8033 7.6138 6.5694 C.2 1 noname 0.0453 25 C21 4.6496 7.4043 8.2021 C.1 1 noname -0.0102 26 C22 3.1925 7.7513 6.4267 C.2 1 noname 0.0368 27 C23 -5.0345 3.6734 15.3197 C.3 1 noname -0.0520 28 C24 -4.9260 3.1946 13.8510 C.3 1 noname -0.0520 29 N4 1.9411 7.8183 5.8578 N.2 1 noname -0.2318 30 C25 5.8076 7.3558 8.5379 C.1 1 noname -0.0269 31 C26 4.3649 7.9849 5.5885 C.3 1 noname 0.0467 32 C27 7.0601 7.2946 8.9274 C.2 1 noname -0.0258 33 C28 4.2911 9.3906 4.9890 C.3 1 noname -0.0597 34 C29 7.3916 6.7790 10.2248 C.2 1 noname 0.0129 35 C30 8.1223 7.7463 8.0550 C.2 1 noname -0.0243 36 N5 8.7186 6.7380 10.5814 N.2 1 noname -0.2633 37 C31 9.4909 7.6904 8.4556 C.2 1 noname -0.0315 38 C32 9.7559 7.1695 9.7524 C.2 1 noname 0.0173 39 N6 11.0216 7.0915 10.1854 N.3 1 noname -0.1209 40 H1 1.3894 5.8364 16.4820 H 1 noname 0.0436 41 H2 0.1519 7.2031 16.8881 H 1 noname 0.0436 42 H3 -0.2421 8.8679 15.3492 H 1 noname 0.0436 43 H4 0.6287 8.7896 13.6759 H 1 noname 0.0436 44 H5 0.1369 5.3415 12.3735 H 1 noname 0.0631 45 H6 -0.1262 4.9086 14.9546 H 1 noname 0.0296 46 H7 -1.0810 5.2290 16.5516 H 1 noname 0.0296 47 H8 -1.9110 8.3179 13.8227 H 1 noname 0.0296 48 H9 -0.7734 7.0643 12.9868 H 1 noname 0.0296 49 H10 3.8468 8.1781 10.4147 H 1 noname 0.0632 50 H11 3.7124 7.7731 14.1562 H 1 noname 0.0280 51 H12 4.9664 7.4623 12.9318 H 1 noname 0.0280 52 H13 4.0867 9.0097 12.9318 H 1 noname 0.0280 53 H14 0.2228 5.7508 9.8757 H 1 noname 0.0629 54 H15 -2.0958 7.0099 15.6757 H 1 noname 0.0468 55 H16 -3.2020 5.0948 16.2486 H 1 noname 0.0430 56 H17 -3.8250 6.8082 15.7582 H 1 noname 0.0430 57 H18 -1.8449 4.6500 12.8520 H 1 noname 0.0430 58 H19 -2.2020 3.7497 14.4725 H 1 noname 0.0430 59 H20 -5.6320 5.4192 16.3810 H 1 noname 0.0279 60 H21 -5.5559 5.5677 14.5004 H 1 noname 0.0279 61 H22 -4.1379 4.3907 12.2983 H 1 noname 0.0279 62 H23 -3.2816 2.7367 12.6065 H 1 noname 0.0279 63 H24 -0.1736 7.6669 6.0889 H 1 noname 0.1061 64 H25 -4.0962 3.3978 15.8010 H 1 noname 0.0267 65 H26 -5.9778 3.2815 15.7000 H 1 noname 0.0267 66 H27 -5.7994 3.6220 13.3583 H 1 noname 0.0267 67 H28 -4.8159 2.1126 13.9229 H 1 noname 0.0267 68 H29 5.2233 7.9579 6.2597 H 1 noname 0.0329 69 H30 4.2928 7.2724 4.7669 H 1 noname 0.0329 70 H31 4.2525 10.1266 5.7920 H 1 noname 0.0234 71 H32 5.1729 9.5700 4.3738 H 1 noname 0.0234 72 H33 3.3954 9.4768 4.3738 H 1 noname 0.0234 73 H34 6.6430 6.4221 10.9321 H 1 noname 0.0853 74 H35 7.8845 8.1404 7.0669 H 1 noname 0.0637 75 H36 10.2952 8.0293 7.8026 H 1 noname 0.0656 76 H37 11.4449 6.1891 10.3486 H 1 noname 0.1257 77 H38 11.5524 7.9352 10.3486 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 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 28 1 30 24 29 2 31 25 30 3 32 26 31 1 33 26 29 1 34 27 28 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 11 49 1 54 12 50 1 55 12 51 1 56 12 52 1 57 13 53 1 58 14 54 1 59 18 55 1 60 18 56 1 61 19 57 1 62 19 58 1 63 22 59 1 64 22 60 1 65 23 61 1 66 23 62 1 67 24 63 1 68 27 64 1 69 27 65 1 70 28 66 1 71 28 67 1 72 31 68 1 73 31 69 1 74 33 70 1 75 33 71 1 76 33 72 1 77 34 73 1 78 35 74 1 79 37 75 1 80 39 76 1 81 39 77 1 @SUBSTRUCTURE 1 noname 1