@MOLECULE 50349633 79 84 1 SMALL USER_CHARGES @ATOM 1 O1 -9.7844 -16.3745 -1.9299 O.2 1 noname -0.2544 2 C1 -9.4193 -17.2509 -2.7431 C.2 1 noname 0.1202 3 N1 -10.2802 -17.8743 -3.7002 N.3 1 noname -0.1234 4 N2 -8.0758 -17.7648 -2.8384 N.3 1 noname -0.1232 5 C2 -11.1367 -17.2184 -4.5151 C.2 1 noname -0.0020 6 C3 -6.9153 -17.1144 -2.4584 C.2 1 noname -0.0049 7 C4 -12.5297 -17.5174 -4.3314 C.2 1 noname -0.0215 8 C5 -10.6637 -16.2574 -5.4681 C.2 1 noname -0.0215 9 C6 -5.7850 -17.9299 -2.1269 C.2 1 noname -0.0197 10 C7 -6.8467 -15.6873 -2.4396 C.2 1 noname -0.0197 11 C8 -13.4852 -16.7746 -5.0778 C.2 1 noname -0.0104 12 C9 -11.6251 -15.5347 -6.2043 C.2 1 noname -0.0104 13 C10 -4.5703 -17.2934 -1.7124 C.2 1 noname -0.0094 14 C11 -5.6501 -15.0381 -2.0230 C.2 1 noname -0.0094 15 C12 -13.0377 -15.7604 -6.0003 C.2 1 noname -0.0177 16 C13 -4.5516 -15.8670 -1.6280 C.2 1 noname -0.0108 17 C14 -13.9575 -14.9476 -6.7451 C.2 1 noname 0.0921 18 C15 -3.4006 -15.1077 -1.0812 C.2 1 noname 0.0145 19 N3 -15.3166 -15.0998 -6.7198 N.2 1 noname -0.2022 20 N4 -13.4839 -13.9708 -7.5660 N.2 1 noname -0.2208 21 O2 -3.1469 -13.9618 -1.5114 O.2 1 noname -0.2950 22 N5 -2.5609 -15.7004 -0.0373 N.3 1 noname -0.0662 23 C16 -16.1310 -14.3366 -7.5055 C.2 1 noname 0.1325 24 C17 -14.2517 -13.1790 -8.3550 C.2 1 noname 0.1090 25 C18 -1.2168 -15.1101 0.1305 C.3 1 noname 0.0189 26 C19 -3.1564 -16.4330 1.1336 C.3 1 noname 0.0189 27 O3 -17.4802 -14.5555 -7.5551 O.3 1 noname -0.2000 28 N6 -15.5947 -13.3812 -8.3092 N.2 1 noname -0.1890 29 N7 -13.6487 -12.2649 -9.1722 N.3 1 noname -0.0525 30 C20 -0.2642 -16.3200 0.3603 C.3 1 noname 0.0113 31 C21 -2.2336 -17.6700 1.3414 C.3 1 noname 0.0113 32 C22 -17.7544 -15.6443 -8.4585 C.3 1 noname 0.0930 33 C23 -12.6057 -11.4103 -8.6315 C.3 1 noname 0.0296 34 C24 -13.9421 -12.2691 -10.5946 C.3 1 noname 0.0296 35 N8 -0.7995 -17.1949 1.4593 N.3 1 noname -0.3037 36 C25 -17.6658 -15.3023 -9.9517 C.3 1 noname 0.0737 37 C26 -19.1903 -16.1475 -8.3651 C.3 1 noname -0.0002 38 C27 -11.2918 -11.5734 -9.4619 C.3 1 noname 0.0600 39 C28 -12.6173 -12.3237 -11.4299 C.3 1 noname 0.0600 40 C29 0.0824 -18.3472 1.6382 C.3 1 noname -0.0132 41 O4 -18.3078 -16.4036 -10.5748 O.3 1 noname -0.3785 42 C30 -19.5147 -16.5097 -9.8211 C.3 1 noname 0.0494 43 O5 -11.4365 -12.4949 -10.5863 O.3 1 noname -0.3786 44 H1 -10.2837 -18.8781 -3.8118 H 1 noname 0.1385 45 H2 -7.9304 -18.6901 -3.2161 H 1 noname 0.1385 46 H3 -12.8555 -18.2934 -3.6388 H 1 noname 0.0639 47 H4 -9.6002 -16.0807 -5.6288 H 1 noname 0.0639 48 H5 -5.8482 -19.0163 -2.1890 H 1 noname 0.0639 49 H6 -7.7084 -15.0931 -2.7435 H 1 noname 0.0639 50 H7 -14.5473 -16.9800 -4.9444 H 1 noname 0.0630 51 H8 -11.2762 -14.8014 -6.9314 H 1 noname 0.0630 52 H9 -3.6839 -17.8788 -1.4678 H 1 noname 0.0631 53 H10 -5.5781 -13.9506 -2.0072 H 1 noname 0.0631 54 H11 -0.9571 -14.6413 -0.8187 H 1 noname 0.0449 55 H12 -1.2451 -14.5144 1.0429 H 1 noname 0.0449 56 H13 -3.0591 -15.7837 2.0037 H 1 noname 0.0449 57 H14 -4.1399 -16.7879 0.8256 H 1 noname 0.0449 58 H15 -0.2866 -16.9261 -0.5453 H 1 noname 0.0443 59 H16 0.6821 -15.9218 0.7263 H 1 noname 0.0443 60 H17 -2.4927 -18.1117 2.3036 H 1 noname 0.0443 61 H18 -2.2859 -18.2715 0.4339 H 1 noname 0.0443 62 H19 -16.9760 -16.3170 -8.0985 H 1 noname 0.0635 63 H20 -12.9662 -10.3913 -8.7719 H 1 noname 0.0459 64 H21 -12.4158 -11.7878 -7.6267 H 1 noname 0.0459 65 H22 -14.4871 -13.1965 -10.7708 H 1 noname 0.0459 66 H23 -14.4214 -11.3098 -10.7900 H 1 noname 0.0459 67 H24 -18.2762 -14.4226 -10.1556 H 1 noname 0.0593 68 H25 -16.6218 -15.3256 -10.2642 H 1 noname 0.0593 69 H26 -19.1903 -17.0645 -7.7759 H 1 noname 0.0317 70 H27 -19.8240 -15.3107 -8.0710 H 1 noname 0.0317 71 H28 -11.0772 -10.6081 -9.9205 H 1 noname 0.0580 72 H29 -10.5544 -12.0436 -8.8114 H 1 noname 0.0580 73 H30 -12.6550 -13.2236 -12.0439 H 1 noname 0.0580 74 H31 -12.4865 -11.3487 -11.8993 H 1 noname 0.0580 75 H32 0.2252 -18.5337 2.7026 H 1 noname 0.0394 76 H33 -0.3669 -19.2244 1.1727 H 1 noname 0.0394 77 H34 1.0465 -18.1425 1.1727 H 1 noname 0.0394 78 H35 -19.7985 -17.5615 -9.8578 H 1 noname 0.0567 79 H36 -20.1855 -15.7499 -10.2223 H 1 noname 0.0567 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 32 27 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 35 40 1 44 36 41 1 45 37 42 1 46 38 43 1 47 39 43 1 48 41 42 1 49 3 44 1 50 4 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 12 51 1 57 13 52 1 58 14 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 36 67 1 73 36 68 1 74 37 69 1 75 37 70 1 76 38 71 1 77 38 72 1 78 39 73 1 79 39 74 1 80 40 75 1 81 40 76 1 82 40 77 1 83 42 78 1 84 42 79 1 @SUBSTRUCTURE 1 noname 1