@MOLECULE 115909 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 7.2985 4.0080 2.3143 O.2 1 noname -0.2922 2 C1 7.0279 3.3997 1.2600 C.2 1 noname 0.0266 3 N1 7.2591 2.0637 1.4525 N.3 1 noname -0.0656 4 C2 6.8148 4.1746 0.0588 C.2 1 noname 0.0246 5 C3 8.5073 1.6058 0.8814 C.3 1 noname 0.0066 6 C4 6.4962 1.3256 2.4484 C.3 1 noname 0.0066 7 C5 6.5863 5.6219 0.0927 C.2 1 noname 0.0465 8 C6 6.9211 3.4865 -1.2010 C.2 1 noname -0.0019 9 C7 8.6063 0.0987 0.5986 C.3 1 noname -0.0341 10 C8 6.4033 -0.1705 2.1435 C.3 1 noname -0.0341 11 O2 6.4651 6.6060 1.0895 O.3 1 noname -0.2683 12 C9 6.5637 6.3053 -1.1555 C.2 1 noname 0.0106 13 C10 6.8764 4.2572 -2.3987 C.2 1 noname -0.0298 14 C11 7.6234 -0.7959 1.4127 C.3 1 noname -0.0248 15 C12 5.9423 6.4361 2.4135 C.3 1 noname 0.0423 16 C13 6.7153 5.6838 -2.4417 C.2 1 noname -0.0055 17 C14 8.4522 -1.5762 2.4939 C.3 1 noname -0.0346 18 C15 6.9091 -1.5680 0.2558 C.3 1 noname -0.0346 19 C16 6.7061 6.4202 -3.7279 C.2 1 noname 0.0476 20 C17 8.9556 -2.9333 1.9512 C.3 1 noname -0.0016 21 C18 6.7319 -3.0688 0.5589 C.3 1 noname -0.0016 22 N2 6.9825 5.6944 -4.8695 N.2 1 noname -0.2225 23 C19 6.4286 7.8239 -3.9373 C.2 1 noname 0.0404 24 N3 7.9394 -3.7064 1.1676 N.3 1 noname -0.3062 25 C20 7.0032 6.1581 -6.1453 C.2 1 noname 0.0454 26 C21 6.1631 8.6303 -2.9458 C.1 1 noname -0.0101 27 C22 6.4415 8.3124 -5.2835 C.2 1 noname 0.0369 28 C23 7.5357 -4.8892 1.9262 C.3 1 noname -0.0133 29 N4 6.7235 7.4712 -6.3122 N.2 1 noname -0.2312 30 C24 5.9220 9.3451 -2.0239 C.1 1 noname -0.0269 31 C25 6.1687 9.6968 -5.7333 C.3 1 noname 0.0467 32 C26 5.6630 10.1053 -1.0208 C.2 1 noname -0.0258 33 C27 7.4759 10.4914 -5.7594 C.3 1 noname -0.0597 34 C28 4.6443 9.7022 -0.1181 C.2 1 noname 0.0129 35 C29 6.4148 11.3006 -0.8439 C.2 1 noname -0.0243 36 N5 4.4156 10.5413 0.9368 N.2 1 noname -0.2633 37 C30 6.1541 12.1472 0.2589 C.2 1 noname -0.0315 38 C31 5.1178 11.7094 1.1264 C.2 1 noname 0.0173 39 N6 4.8087 12.4774 2.1749 N.3 1 noname -0.1209 40 H1 8.5577 2.1072 -0.0851 H 1 noname 0.0436 41 H2 9.2485 1.8270 1.6495 H 1 noname 0.0436 42 H3 7.0647 1.4265 3.3729 H 1 noname 0.0436 43 H4 5.4844 1.7261 2.3844 H 1 noname 0.0436 44 H5 7.0331 2.4033 -1.2473 H 1 noname 0.0631 45 H6 8.3171 -0.0167 -0.4460 H 1 noname 0.0285 46 H7 9.6067 -0.1888 0.9221 H 1 noname 0.0285 47 H8 6.3640 -0.6559 3.1187 H 1 noname 0.0285 48 H9 5.5656 -0.2667 1.4527 H 1 noname 0.0285 49 H10 6.4194 7.3853 -1.1240 H 1 noname 0.0657 50 H11 6.9716 3.7209 -3.3428 H 1 noname 0.0629 51 H12 5.8545 5.3726 2.6358 H 1 noname 0.0535 52 H13 6.6152 6.9033 3.1326 H 1 noname 0.0535 53 H14 4.9597 6.9033 2.4788 H 1 noname 0.0535 54 H15 9.3437 -0.9814 2.6925 H 1 noname 0.0285 55 H16 7.7629 -1.8124 3.3045 H 1 noname 0.0285 56 H17 5.9014 -1.1577 0.1901 H 1 noname 0.0285 57 H18 7.5759 -1.5159 -0.6048 H 1 noname 0.0285 58 H19 9.7474 -2.7028 1.2384 H 1 noname 0.0430 59 H20 9.1702 -3.5507 2.8234 H 1 noname 0.0430 60 H21 5.9550 -3.1401 1.3201 H 1 noname 0.0430 61 H22 6.5996 -3.5642 -0.4030 H 1 noname 0.0430 62 H23 7.2324 5.5101 -6.9912 H 1 noname 0.1061 63 H24 7.6077 -4.6784 2.9933 H 1 noname 0.0394 64 H25 6.5070 -5.1480 1.6756 H 1 noname 0.0394 65 H26 8.1916 -5.7229 1.6756 H 1 noname 0.0394 66 H27 5.8155 9.6186 -6.7615 H 1 noname 0.0329 67 H28 5.5315 10.1446 -4.9707 H 1 noname 0.0329 68 H29 7.8013 10.6892 -4.7381 H 1 noname 0.0234 69 H30 8.2412 9.9151 -6.2793 H 1 noname 0.0234 70 H31 7.3165 11.4361 -6.2793 H 1 noname 0.0234 71 H32 4.0624 8.7873 -0.2301 H 1 noname 0.0853 72 H33 7.1944 11.5690 -1.5569 H 1 noname 0.0637 73 H34 6.7107 13.0691 0.4279 H 1 noname 0.0656 74 H35 5.5309 12.7677 2.8186 H 1 noname 0.1257 75 H36 3.8529 12.7677 2.3240 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 14 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 24 1 27 22 25 1 28 23 26 1 29 23 27 2 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 15 51 1 56 15 52 1 57 15 53 1 58 17 54 1 59 17 55 1 60 18 56 1 61 18 57 1 62 20 58 1 63 20 59 1 64 21 60 1 65 21 61 1 66 25 62 1 67 28 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