@MOLECULE 174512 81 85 1 SMALL USER_CHARGES @ATOM 1 O1 4.9986 3.2324 -2.6995 O.3 1 noname -0.3783 2 C1 4.0377 3.7991 -1.7596 C.3 1 noname 0.0625 3 C2 4.5195 2.1980 -3.6286 C.3 1 noname 0.0600 4 C3 3.3333 2.6735 -0.9380 C.3 1 noname 0.0380 5 C4 3.4368 1.2483 -3.0269 C.3 1 noname 0.0299 6 N1 3.5365 1.3545 -1.5888 N.3 1 noname -0.0528 7 C5 3.8174 2.8772 0.5177 C.3 1 noname -0.0468 8 C6 3.8595 0.2004 -0.9342 C.2 1 noname 0.0954 9 N2 4.9003 -0.5948 -1.3314 N.2 1 noname -0.2300 10 N3 3.1550 -0.1490 0.1644 N.2 1 noname -0.2366 11 C7 5.2841 -1.6757 -0.6123 C.2 1 noname 0.0514 12 C8 3.4413 -1.2285 0.9226 C.2 1 noname 0.0567 13 N4 6.3745 -2.4195 -1.0072 N.2 1 noname -0.2041 14 C9 4.5694 -2.0316 0.5792 C.2 1 noname -0.0114 15 N5 2.5313 -1.4833 1.9348 N.3 1 noname -0.0852 16 C10 6.8233 -3.5105 -0.3097 C.2 1 noname 0.0301 17 C11 5.0244 -3.1666 1.3038 C.2 1 noname -0.0134 18 C12 2.7657 -1.1084 3.3313 C.3 1 noname 0.0365 19 C13 1.2442 -2.0536 1.5504 C.3 1 noname 0.0284 20 C14 7.9303 -4.2196 -0.7613 C.2 1 noname -0.0390 21 C15 6.1549 -3.9138 0.8741 C.2 1 noname -0.0099 22 C16 1.5051 -0.5201 4.0348 C.3 1 noname 0.0625 23 C17 3.9091 -0.0942 3.4020 C.3 1 noname -0.0469 24 C18 0.0907 -1.0928 1.9487 C.3 1 noname 0.0599 25 C19 8.9310 -3.5671 -1.4719 C.2 1 noname -0.0145 26 C20 8.0365 -5.5811 -0.5024 C.2 1 noname -0.0223 27 O2 0.3719 -0.2710 3.1430 O.3 1 noname -0.3783 28 C21 10.0380 -4.2762 -1.9236 C.2 1 noname -0.0099 29 C22 9.1435 -6.2901 -0.9540 C.2 1 noname -0.0197 30 C23 10.1442 -5.6377 -1.6646 C.2 1 noname 0.0182 31 C24 11.0891 -3.5908 -2.6699 C.3 1 noname 0.0232 32 O3 11.2194 -6.3263 -2.1032 O.3 1 noname -0.2743 33 N6 12.3569 -3.7161 -1.9527 N.3 1 noname -0.3125 34 C25 10.9574 -6.8356 -3.4026 C.3 1 noname 0.0423 35 C26 13.4095 -3.0298 -2.7001 C.3 1 noname -0.0042 36 C27 14.7363 -3.1609 -1.9495 C.3 1 noname -0.0383 37 C28 15.8378 -2.4427 -2.7317 C.3 1 noname -0.0459 38 C29 17.1646 -2.5737 -1.9811 C.3 1 noname -0.0627 39 C30 15.9723 -3.0734 -4.1191 C.3 1 noname -0.0627 40 H1 4.6319 4.3932 -1.0653 H 1 noname 0.0582 41 H2 3.2805 4.2801 -2.3788 H 1 noname 0.0582 42 H3 4.0406 2.7536 -4.4349 H 1 noname 0.0580 43 H4 5.3978 1.5864 -3.8351 H 1 noname 0.0580 44 H5 2.2434 2.6653 -0.9250 H 1 noname 0.0493 45 H6 2.4520 1.6343 -3.2901 H 1 noname 0.0459 46 H7 3.7025 0.2200 -3.2723 H 1 noname 0.0459 47 H8 3.9737 1.9063 0.9879 H 1 noname 0.0247 48 H9 4.7542 3.4344 0.5144 H 1 noname 0.0247 49 H10 3.0652 3.4344 1.0761 H 1 noname 0.0247 50 H11 4.4955 -3.4700 2.2073 H 1 noname 0.0632 51 H12 3.0356 -2.0503 3.8088 H 1 noname 0.0492 52 H13 1.2651 -2.1131 0.4623 H 1 noname 0.0459 53 H14 1.1389 -2.9618 2.1440 H 1 noname 0.0459 54 H15 6.5021 -4.7779 1.4405 H 1 noname 0.0645 55 H16 1.1442 -1.2811 4.7266 H 1 noname 0.0582 56 H17 1.7810 0.4670 4.4058 H 1 noname 0.0582 57 H18 4.1451 0.1151 4.4454 H 1 noname 0.0247 58 H19 4.7890 -0.5034 2.9056 H 1 noname 0.0247 59 H20 3.6079 0.8282 2.9056 H 1 noname 0.0247 60 H21 -0.0141 -0.3746 1.1356 H 1 noname 0.0580 61 H22 -0.7543 -1.7191 2.2351 H 1 noname 0.0580 62 H23 8.8477 -2.4994 -1.6750 H 1 noname 0.0634 63 H24 7.2518 -6.0927 0.0548 H 1 noname 0.0630 64 H25 9.2268 -7.3578 -0.7509 H 1 noname 0.0650 65 H26 11.2058 -4.1265 -3.6120 H 1 noname 0.0479 66 H27 10.8324 -2.5315 -2.6734 H 1 noname 0.0479 67 H28 12.4857 -4.2016 -1.0765 H 1 noname 0.1225 68 H29 10.9632 -7.9252 -3.3738 H 1 noname 0.0535 69 H30 9.9815 -6.4862 -3.7399 H 1 noname 0.0535 70 H31 11.7264 -6.4862 -4.0916 H 1 noname 0.0535 71 H32 13.5097 -3.5696 -3.6418 H 1 noname 0.0428 72 H33 13.1363 -1.9746 -2.7032 H 1 noname 0.0428 73 H34 14.6191 -2.6254 -1.0074 H 1 noname 0.0282 74 H35 14.9925 -4.2203 -1.9460 H 1 noname 0.0282 75 H36 15.5815 -1.3883 -2.8352 H 1 noname 0.0297 76 H37 16.9780 -2.5553 -0.9074 H 1 noname 0.0233 77 H38 17.6430 -3.5153 -2.2507 H 1 noname 0.0233 78 H39 17.8180 -1.7440 -2.2507 H 1 noname 0.0233 79 H40 15.9633 -4.1595 -4.0269 H 1 noname 0.0233 80 H41 15.1388 -2.7551 -4.7453 H 1 noname 0.0233 81 H42 16.9105 -2.7551 -4.5736 H 1 noname 0.0233 @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 36 37 1 42 37 38 1 43 37 39 1 44 2 40 1 45 2 41 1 46 3 42 1 47 3 43 1 48 4 44 1 49 5 45 1 50 5 46 1 51 7 47 1 52 7 48 1 53 7 49 1 54 17 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 23 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 25 62 1 67 26 63 1 68 29 64 1 69 31 65 1 70 31 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 36 73 1 78 36 74 1 79 37 75 1 80 38 76 1 81 38 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 @SUBSTRUCTURE 1 noname 1