@MOLECULE 71315155 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5575 2.8338 2.2929 O.3 1 noname -0.2670 2 O2 0.2799 4.2609 0.8455 O.3 1 noname -0.2673 3 O3 -11.0769 0.4696 -2.3863 O.3 1 noname -0.2673 4 O4 -10.0650 2.2853 -4.1714 O.3 1 noname -0.2684 5 N1 -4.2488 -1.1121 -0.4439 N.3 1 noname -0.3059 6 N2 0.0109 -1.6505 -2.6018 N.1 1 noname -0.1920 7 C1 -0.4709 -1.1820 -0.1835 C.3 1 noname 0.0858 8 C2 0.4770 -2.0024 0.6937 C.3 1 noname -0.0241 9 C3 -1.9181 -1.5658 0.1319 C.3 1 noname -0.0172 10 C4 -2.8660 -0.7454 -0.7453 C.3 1 noname -0.0002 11 C5 -0.2748 0.2396 0.0853 C.2 1 noname -0.0484 12 C6 1.9241 -1.6186 0.3783 C.3 1 noname -0.0609 13 C7 0.2714 -3.4921 0.4120 C.3 1 noname -0.0609 14 C8 -0.2095 -1.4362 -1.4957 C.1 1 noname 0.0689 15 C9 -5.1546 -0.3282 -1.2821 C.3 1 noname 0.0020 16 C10 -1.0202 0.8690 1.0754 C.2 1 noname -0.0126 17 C11 0.6573 0.9636 -0.6490 C.2 1 noname -0.0536 18 C12 -4.5294 -0.8392 0.9647 C.3 1 noname -0.0133 19 C13 -6.6017 -0.7120 -0.9667 C.3 1 noname 0.0129 20 C14 -0.8335 2.2224 1.3313 C.2 1 noname 0.0278 21 C15 0.8440 2.3170 -0.3931 C.2 1 noname -0.0196 22 C16 0.0986 2.9465 0.5970 C.2 1 noname 0.0255 23 C17 -7.5062 0.0709 -1.8037 C.2 1 noname -0.0587 24 C18 -8.8808 -0.1049 -1.6950 C.2 1 noname -0.0242 25 C19 -6.9929 0.9920 -2.7093 C.2 1 noname -0.0650 26 C20 -9.7419 0.6404 -2.4919 C.2 1 noname 0.0237 27 C21 -7.8540 1.7373 -3.5062 C.2 1 noname -0.0236 28 C22 -9.2286 1.5615 -3.3975 C.2 1 noname 0.0178 29 C23 -2.7546 3.3486 1.7289 C.3 1 noname 0.0424 30 C24 1.2868 4.4213 1.8339 C.3 1 noname 0.0424 31 C25 -11.4977 -0.5415 -3.2901 C.3 1 noname 0.0424 32 C26 -10.4055 3.4905 -3.5019 C.3 1 noname 0.0424 33 H1 0.2677 -1.7989 1.7439 H 1 noname 0.0316 34 H2 -2.1273 -1.3623 1.1821 H 1 noname 0.0299 35 H3 -2.0645 -2.6271 -0.0688 H 1 noname 0.0299 36 H4 -2.7196 0.3159 -0.5446 H 1 noname 0.0431 37 H5 -2.6567 -0.9489 -1.7955 H 1 noname 0.0431 38 H6 2.5994 -2.2030 1.0032 H 1 noname 0.0234 39 H7 0.9468 -4.0765 1.0369 H 1 noname 0.0234 40 H8 -0.7595 -3.7655 0.6367 H 1 noname 0.0234 41 H9 0.4807 -3.6956 -0.6382 H 1 noname 0.0234 42 H10 2.0705 -0.5573 0.5790 H 1 noname 0.0234 43 H11 2.1333 -1.8221 -0.6719 H 1 noname 0.0234 44 H12 -5.0082 0.7331 -1.0814 H 1 noname 0.0433 45 H13 -4.9453 -0.5317 -2.3323 H 1 noname 0.0433 46 H14 -1.7042 0.3377 1.6142 H 1 noname 0.0654 47 H15 1.2042 0.5017 -1.3755 H 1 noname 0.0627 48 H16 -5.5604 -1.1126 1.1894 H 1 noname 0.0394 49 H17 -4.3830 0.2221 1.1653 H 1 noname 0.0394 50 H18 -3.8541 -1.4236 1.5896 H 1 noname 0.0394 51 H19 -6.8109 -0.5085 0.0835 H 1 noname 0.0329 52 H20 -6.7481 -1.7733 -1.1674 H 1 noname 0.0329 53 H21 1.5279 2.8483 -0.9319 H 1 noname 0.0651 54 H22 -9.2575 -0.7809 -1.0305 H 1 noname 0.0654 55 H23 -5.9842 1.1210 -2.7891 H 1 noname 0.0626 56 H24 -7.4773 2.4132 -4.1707 H 1 noname 0.0651 57 H25 -3.3391 3.8422 2.5053 H 1 noname 0.0535 58 H26 -3.3354 2.5315 1.3010 H 1 noname 0.0535 59 H27 -2.5083 4.0674 0.9473 H 1 noname 0.0535 60 H28 1.4332 5.4826 2.0345 H 1 noname 0.0535 61 H29 0.9800 3.9172 2.7503 H 1 noname 0.0535 62 H30 2.2202 3.9872 1.4754 H 1 noname 0.0535 63 H31 -12.5756 -0.6794 -3.2048 H 1 noname 0.0535 64 H32 -11.2489 -0.2447 -4.3089 H 1 noname 0.0535 65 H33 -10.9917 -1.4767 -3.0502 H 1 noname 0.0535 66 H34 -11.0808 4.0749 -4.1268 H 1 noname 0.0535 67 H35 -10.8964 3.2553 -2.5576 H 1 noname 0.0535 68 H36 -9.5006 4.0662 -3.3075 H 1 noname 0.0535 @BOND 1 1 20 1 2 1 29 1 3 2 22 1 4 2 30 1 5 3 26 1 6 3 31 1 7 4 28 1 8 4 32 1 9 5 10 1 10 5 15 1 11 5 18 1 12 6 14 3 13 7 8 1 14 7 9 1 15 7 11 1 16 7 14 1 17 8 12 1 18 8 13 1 19 8 33 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 36 1 24 10 37 1 25 11 16 2 26 11 17 1 27 12 38 1 28 12 42 1 29 12 43 1 30 13 39 1 31 13 40 1 32 13 41 1 33 15 19 1 34 15 44 1 35 15 45 1 36 16 20 1 37 16 46 1 38 17 21 2 39 17 47 1 40 18 48 1 41 18 49 1 42 18 50 1 43 19 23 1 44 19 51 1 45 19 52 1 46 20 22 2 47 21 22 1 48 21 53 1 49 23 24 2 50 23 25 1 51 24 26 1 52 24 54 1 53 25 27 2 54 25 55 1 55 26 28 2 56 27 28 1 57 27 56 1 58 29 57 1 59 29 58 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 @SUBSTRUCTURE 1 noname 1