@MOLECULE 174509 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 5.1221 3.4068 -0.9790 O.3 1 noname -0.3783 2 C1 4.0628 3.7322 -0.0347 C.3 1 noname 0.0625 3 C2 4.6858 2.7779 -2.2218 C.3 1 noname 0.0600 4 C3 3.2661 2.4486 0.3605 C.3 1 noname 0.0380 5 C4 3.6628 1.6222 -2.0085 C.3 1 noname 0.0299 6 N1 3.5605 1.3506 -0.5877 N.3 1 noname -0.0528 7 C5 3.5663 2.2415 1.8643 C.3 1 noname -0.0468 8 C6 3.8110 0.0572 -0.2291 C.2 1 noname 0.0954 9 N2 4.9166 -0.6134 -0.6517 N.2 1 noname -0.2300 10 N3 2.9446 -0.5726 0.6029 N.2 1 noname -0.2366 11 C7 5.1794 -1.8642 -0.2384 C.2 1 noname 0.0514 12 C8 3.1511 -1.8287 1.0695 C.2 1 noname 0.0567 13 N4 6.2977 -2.5167 -0.6744 N.2 1 noname -0.2041 14 C9 4.3138 -2.5252 0.6860 C.2 1 noname -0.0114 15 N5 2.1826 -2.3042 1.9160 N.3 1 noname -0.0852 16 C10 6.6544 -3.7758 -0.2397 C.2 1 noname 0.0301 17 C11 4.6653 -3.8043 1.1791 C.2 1 noname -0.0134 18 C12 2.2958 -2.3125 3.3855 C.3 1 noname 0.0365 19 C13 0.9798 -2.7511 1.2421 C.3 1 noname 0.0284 20 C14 7.8244 -4.4166 -0.7625 C.2 1 noname -0.0390 21 C15 5.8457 -4.4311 0.7303 C.2 1 noname -0.0099 22 C16 0.9247 -1.9839 4.0595 C.3 1 noname 0.0625 23 C17 3.3455 -1.4006 4.0644 C.3 1 noname -0.0469 24 C18 -0.2495 -2.0121 1.8531 C.3 1 noname 0.0599 25 C19 8.8992 -3.5616 -1.1379 C.2 1 noname -0.0145 26 C20 7.9905 -5.8381 -0.9285 C.2 1 noname -0.0223 27 O2 -0.0004 -1.3463 3.1299 O.3 1 noname -0.3783 28 C21 10.0814 -4.1324 -1.6526 C.2 1 noname -0.0099 29 C22 9.1806 -6.4258 -1.4370 C.2 1 noname -0.0197 30 C23 10.2485 -5.5499 -1.8039 C.2 1 noname 0.0182 31 C24 11.0489 -3.1245 -1.9929 C.3 1 noname 0.0234 32 O3 11.4044 -6.0514 -2.2886 O.3 1 noname -0.2743 33 N6 11.0518 -2.9217 -3.4422 N.3 1 noname -0.3096 34 C25 12.2987 -6.3024 -1.2145 C.3 1 noname 0.0423 35 C26 12.2451 -2.1206 -3.7619 C.3 1 noname 0.0115 36 C27 12.0398 -1.4320 -5.1639 C.3 1 noname -0.0140 37 C28 13.5878 -2.9601 -3.6157 C.3 1 noname -0.0140 38 C29 13.2540 -1.5133 -6.1459 C.3 1 noname 0.0482 39 C30 14.0225 -3.6186 -4.9499 C.3 1 noname 0.0482 40 O4 14.1211 -2.6802 -6.0532 O.3 1 noname -0.3811 41 H1 4.5742 4.0940 0.8573 H 1 noname 0.0582 42 H2 3.3850 4.3899 -0.5789 H 1 noname 0.0582 43 H3 4.1679 3.5691 -2.7640 H 1 noname 0.0580 44 H4 5.5899 2.3336 -2.6380 H 1 noname 0.0580 45 H5 2.1834 2.4653 0.2356 H 1 noname 0.0493 46 H6 2.6788 1.9792 -2.3127 H 1 noname 0.0459 47 H7 4.0756 0.7168 -2.4535 H 1 noname 0.0459 48 H8 3.6098 1.1744 2.0825 H 1 noname 0.0247 49 H9 4.5230 2.7021 2.1106 H 1 noname 0.0247 50 H10 2.7774 2.7021 2.4590 H 1 noname 0.0247 51 H11 4.0264 -4.3070 1.9052 H 1 noname 0.0632 52 H12 2.6527 -3.3379 3.4813 H 1 noname 0.0492 53 H13 1.0875 -2.4298 0.2061 H 1 noname 0.0459 54 H14 0.8886 -3.8115 1.4773 H 1 noname 0.0459 55 H15 6.1285 -5.4063 1.1267 H 1 noname 0.0645 56 H16 0.4528 -2.9310 4.3211 H 1 noname 0.0582 57 H17 1.1094 -1.2359 4.8305 H 1 noname 0.0582 58 H18 3.2516 -1.4822 5.1473 H 1 noname 0.0247 59 H19 4.3458 -1.7105 3.7620 H 1 noname 0.0247 60 H20 3.1785 -0.3668 3.7620 H 1 noname 0.0247 61 H21 -0.5004 -1.1999 1.1709 H 1 noname 0.0580 62 H22 -0.9915 -2.7752 2.0882 H 1 noname 0.0580 63 H23 8.8176 -2.4798 -1.0322 H 1 noname 0.0634 64 H24 7.1724 -6.5044 -0.6549 H 1 noname 0.0630 65 H25 9.2708 -7.5070 -1.5416 H 1 noname 0.0650 66 H26 10.7004 -2.1961 -1.5404 H 1 noname 0.0479 67 H27 12.0246 -3.5291 -1.7242 H 1 noname 0.0479 68 H28 10.3635 -3.2678 -4.0953 H 1 noname 0.1228 69 H29 12.4113 -7.3781 -1.0792 H 1 noname 0.0535 70 H30 13.2696 -5.8609 -1.4393 H 1 noname 0.0535 71 H31 11.9017 -5.8609 -0.3004 H 1 noname 0.0535 72 H32 12.2906 -1.3440 -2.9984 H 1 noname 0.0466 73 H33 11.2399 -1.9908 -5.6497 H 1 noname 0.0306 74 H34 11.9124 -0.3704 -4.9523 H 1 noname 0.0306 75 H35 14.3752 -2.2479 -3.3688 H 1 noname 0.0306 76 H36 13.3673 -3.7852 -2.9385 H 1 noname 0.0306 77 H37 12.8351 -1.5866 -7.1496 H 1 noname 0.0566 78 H38 13.9142 -0.6847 -5.8901 H 1 noname 0.0566 79 H39 15.0387 -3.9874 -4.8099 H 1 noname 0.0566 80 H40 13.2288 -4.3059 -5.2424 H 1 noname 0.0566 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 39 40 1 46 2 41 1 47 2 42 1 48 3 43 1 49 3 44 1 50 4 45 1 51 5 46 1 52 5 47 1 53 7 48 1 54 7 49 1 55 7 50 1 56 17 51 1 57 18 52 1 58 19 53 1 59 19 54 1 60 21 55 1 61 22 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 23 60 1 66 24 61 1 67 24 62 1 68 25 63 1 69 26 64 1 70 29 65 1 71 31 66 1 72 31 67 1 73 33 68 1 74 34 69 1 75 34 70 1 76 34 71 1 77 35 72 1 78 36 73 1 79 36 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 39 79 1 85 39 80 1 @SUBSTRUCTURE 1 noname 1