@MOLECULE 174341 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 4.5814 4.1245 -0.4514 O.2 1 noname -0.2948 2 C1 5.1512 3.5316 0.4902 C.2 1 noname 0.0162 3 N1 6.6065 3.2224 0.4215 N.3 1 noname -0.0661 4 C2 4.4100 3.1339 1.6648 C.2 1 noname -0.0025 5 C3 7.3269 3.9031 -0.6362 C.3 1 noname 0.0189 6 C4 7.4049 2.3246 1.2698 C.3 1 noname 0.0189 7 C5 3.1365 2.5880 1.3986 C.2 1 noname 0.0088 8 C6 4.9023 3.2165 3.0016 C.2 1 noname -0.0085 9 C7 8.1294 4.9834 0.1434 C.3 1 noname 0.0113 10 C8 8.2532 3.3125 2.1293 C.3 1 noname 0.0113 11 C9 2.3820 2.0513 2.4866 C.2 1 noname -0.0143 12 C10 4.2320 2.5984 4.0861 C.2 1 noname -0.0376 13 N2 8.7142 4.5756 1.4629 N.3 1 noname -0.3037 14 C11 1.0080 1.7357 2.2730 C.2 1 noname 0.0304 15 C12 2.9913 1.9842 3.7892 C.2 1 noname -0.0172 16 C13 8.6135 5.6886 2.4055 C.3 1 noname -0.0132 17 N3 0.5753 1.3703 1.0202 N.2 1 noname -0.2025 18 C14 0.0587 1.9197 3.3230 C.2 1 noname -0.0085 19 C15 -0.7347 1.1595 0.7162 C.2 1 noname 0.0516 20 C16 -1.2938 1.7045 3.0652 C.2 1 noname -0.0132 21 N4 -1.1288 0.8396 -0.5433 N.2 1 noname -0.2299 22 C17 -1.6838 1.3070 1.7716 C.2 1 noname -0.0101 23 C18 -2.4436 0.5994 -0.8286 C.2 1 noname 0.0954 24 C19 -3.0291 1.0531 1.4518 C.2 1 noname 0.0568 25 N5 -3.3349 0.7022 0.1886 N.2 1 noname -0.2366 26 N6 -2.9457 0.3048 -2.0711 N.3 1 noname -0.0528 27 N7 -4.0662 1.2162 2.3040 N.3 1 noname -0.0852 28 C20 -2.5378 1.1114 -3.2174 C.3 1 noname 0.0380 29 C21 -4.0490 -0.6508 -2.1624 C.3 1 noname 0.0299 30 C22 -4.4963 0.1048 3.1449 C.3 1 noname 0.0365 31 C23 -4.7957 2.4527 2.1298 C.3 1 noname 0.0284 32 C24 -3.7820 1.5768 -4.0460 C.3 1 noname 0.0625 33 C25 -1.5652 0.3754 -4.1528 C.3 1 noname -0.0468 34 C26 -5.2786 0.0376 -2.8352 C.3 1 noname 0.0600 35 C27 -6.0463 0.0844 3.2768 C.3 1 noname 0.0625 36 C28 -3.8986 0.0883 4.5627 C.3 1 noname -0.0469 37 C29 -6.2464 2.0674 1.7241 C.3 1 noname 0.0599 38 O2 -5.0120 1.3996 -3.2862 O.3 1 noname -0.3783 39 O3 -6.6922 0.7364 2.1434 O.3 1 noname -0.3783 40 H1 8.0209 3.1823 -1.0687 H 1 noname 0.0449 41 H2 6.5854 4.3923 -1.2678 H 1 noname 0.0449 42 H3 6.7106 1.7939 1.9213 H 1 noname 0.0449 43 H4 8.0703 1.7657 0.6118 H 1 noname 0.0449 44 H5 2.7464 2.5812 0.3808 H 1 noname 0.0637 45 H6 5.8202 3.7696 3.2009 H 1 noname 0.0630 46 H7 8.9951 5.2172 -0.4761 H 1 noname 0.0443 47 H8 7.4120 5.7647 0.3947 H 1 noname 0.0443 48 H9 7.5955 3.6541 2.9286 H 1 noname 0.0443 49 H10 9.1749 2.7832 2.3707 H 1 noname 0.0443 50 H11 4.6479 2.5956 5.0936 H 1 noname 0.0623 51 H12 2.4887 1.4416 4.5899 H 1 noname 0.0629 52 H13 8.6482 5.3054 3.4253 H 1 noname 0.0394 53 H14 9.4451 6.3753 2.2469 H 1 noname 0.0394 54 H15 7.6723 6.2150 2.2469 H 1 noname 0.0394 55 H16 0.3670 2.2250 4.3229 H 1 noname 0.0645 56 H17 -2.0297 1.8439 3.8572 H 1 noname 0.0632 57 H18 -2.0145 1.9407 -2.7415 H 1 noname 0.0493 58 H19 -3.7002 -1.4395 -2.8290 H 1 noname 0.0459 59 H20 -4.3190 -0.8870 -1.1331 H 1 noname 0.0459 60 H21 -4.0866 -0.7384 2.5887 H 1 noname 0.0492 61 H22 -4.8256 2.9275 3.1105 H 1 noname 0.0459 62 H23 -4.3266 2.9654 1.2901 H 1 noname 0.0459 63 H24 -3.6949 2.6524 -4.1996 H 1 noname 0.0582 64 H25 -3.8783 0.9100 -4.9029 H 1 noname 0.0582 65 H26 -0.8366 -0.1759 -3.5584 H 1 noname 0.0247 66 H27 -2.1217 -0.3195 -4.7816 H 1 noname 0.0247 67 H28 -1.0477 1.0999 -4.7816 H 1 noname 0.0247 68 H29 -5.4970 -0.5160 -3.7484 H 1 noname 0.0580 69 H30 -6.0451 0.1476 -2.0681 H 1 noname 0.0580 70 H31 -6.3653 -0.9567 3.2253 H 1 noname 0.0582 71 H32 -6.3090 0.6927 4.1422 H 1 noname 0.0582 72 H33 -3.7617 -0.9431 4.8874 H 1 noname 0.0247 73 H34 -2.9353 0.5983 4.5568 H 1 noname 0.0247 74 H35 -4.5754 0.5983 5.2483 H 1 noname 0.0247 75 H36 -6.9099 2.7510 2.2538 H 1 noname 0.0580 76 H37 -6.2644 2.0248 0.6351 H 1 noname 0.0580 @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 8 12 2 12 9 13 1 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 28 26 1 32 26 29 1 33 30 27 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 34 38 1 43 35 39 1 44 37 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 9 47 1 53 10 48 1 54 10 49 1 55 12 50 1 56 15 51 1 57 16 52 1 58 16 53 1 59 16 54 1 60 18 55 1 61 20 56 1 62 28 57 1 63 29 58 1 64 29 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 33 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 35 71 1 77 36 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 @SUBSTRUCTURE 1 noname 1