@MOLECULE 174301 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.2225 3.2889 -1.1288 O.3 1 noname -0.3783 2 C1 4.1822 3.6685 -0.1834 C.3 1 noname 0.0625 3 C2 4.7690 2.6104 -2.3399 C.3 1 noname 0.0600 4 C3 3.3631 2.4161 0.2663 C.3 1 noname 0.0380 5 C4 3.7019 1.5047 -2.0780 C.3 1 noname 0.0299 6 N1 3.6179 1.2805 -0.6495 N.3 1 noname -0.0528 7 C5 3.6794 2.2539 1.7715 C.3 1 noname -0.0468 8 C6 3.8436 -0.0048 -0.2485 C.2 1 noname 0.0954 9 N2 4.9250 -0.7182 -0.6758 N.2 1 noname -0.2299 10 N3 2.9873 -0.5879 0.6215 N.2 1 noname -0.2365 11 C7 5.1706 -1.9577 -0.2141 C.2 1 noname 0.0520 12 C8 3.1592 -1.8327 1.1230 C.2 1 noname 0.0570 13 N4 6.2663 -2.6393 -0.6451 N.2 1 noname -0.2019 14 C9 4.3143 -2.5705 0.7438 C.2 1 noname -0.0100 15 N5 2.1897 -2.2572 1.9887 N.3 1 noname -0.0852 16 C10 6.6099 -3.8927 -0.1747 C.2 1 noname 0.0314 17 C11 4.6349 -3.8383 1.2716 C.2 1 noname -0.0127 18 C12 2.3135 -2.2183 3.4557 C.3 1 noname 0.0365 19 C13 0.9656 -2.6889 1.3489 C.3 1 noname 0.0284 20 C14 7.7490 -4.5517 -0.6931 C.2 1 noname -0.0302 21 C15 5.7929 -4.5027 0.8273 C.2 1 noname -0.0079 22 C16 0.9633 -1.8217 4.1372 C.3 1 noname 0.0625 23 C17 3.4048 -1.3058 4.0623 C.3 1 noname -0.0469 24 C18 -0.2354 -1.8870 1.9347 C.3 1 noname 0.0599 25 C19 8.8110 -3.7249 -1.1586 C.2 1 noname 0.0190 26 C20 7.8603 -5.9806 -0.7759 C.2 1 noname -0.0181 27 O2 0.0227 -1.2125 3.2053 O.3 1 noname -0.3783 28 N6 9.8973 -4.3423 -1.6645 N.2 1 noname -0.2580 29 C21 9.0117 -6.6187 -1.3015 C.2 1 noname -0.0259 30 C22 10.0119 -5.7047 -1.7212 C.2 1 noname 0.0333 31 N7 11.2068 -6.0529 -2.1597 N.3 1 noname -0.0953 32 C23 11.4012 -6.2487 -3.5807 C.3 1 noname 0.0281 33 C24 12.2215 -5.9060 -1.1282 C.3 1 noname 0.0281 34 C25 12.8704 -5.9279 -3.9204 C.3 1 noname 0.0599 35 C26 13.0742 -4.7313 -1.7031 C.3 1 noname 0.0599 36 O3 13.4844 -4.8628 -3.1153 O.3 1 noname -0.3786 37 H1 4.7127 4.0498 0.6891 H 1 noname 0.0582 38 H2 3.5115 4.3216 -0.7418 H 1 noname 0.0582 39 H3 4.2842 3.3907 -2.9266 H 1 noname 0.0580 40 H4 5.6586 2.1121 -2.7250 H 1 noname 0.0580 41 H5 2.2792 2.4514 0.1574 H 1 noname 0.0493 42 H6 2.7279 1.8939 -2.3744 H 1 noname 0.0459 43 H7 4.0678 0.5703 -2.5035 H 1 noname 0.0459 44 H8 3.7316 1.1938 2.0196 H 1 noname 0.0247 45 H9 4.6358 2.7268 1.9948 H 1 noname 0.0247 46 H10 2.8938 2.7268 2.3608 H 1 noname 0.0247 47 H11 3.9911 -4.3022 2.0189 H 1 noname 0.0632 48 H12 2.6251 -3.2526 3.6016 H 1 noname 0.0492 49 H13 1.0739 -2.4163 0.2991 H 1 noname 0.0459 50 H14 0.8429 -3.7347 1.6306 H 1 noname 0.0459 51 H15 6.0524 -5.4726 1.2517 H 1 noname 0.0645 52 H16 0.4781 -2.7431 4.4594 H 1 noname 0.0582 53 H17 1.1824 -1.0385 4.8629 H 1 noname 0.0582 54 H18 3.3520 -1.3500 5.1501 H 1 noname 0.0247 55 H19 4.3867 -1.6450 3.7322 H 1 noname 0.0247 56 H20 3.2449 -0.2794 3.7322 H 1 noname 0.0247 57 H21 -0.4411 -1.0749 1.2374 H 1 noname 0.0580 58 H22 -1.0133 -2.6133 2.1702 H 1 noname 0.0580 59 H23 8.7926 -2.6354 -1.1282 H 1 noname 0.0847 60 H24 7.0386 -6.6055 -0.4261 H 1 noname 0.0631 61 H25 9.1172 -7.7011 -1.3753 H 1 noname 0.0656 62 H26 11.2370 -7.3109 -3.7616 H 1 noname 0.0459 63 H27 10.7713 -5.5081 -4.0736 H 1 noname 0.0459 64 H28 11.7182 -5.5784 -0.2186 H 1 noname 0.0459 65 H29 12.8172 -6.8188 -1.1230 H 1 noname 0.0459 66 H30 13.4456 -6.8212 -3.6769 H 1 noname 0.0580 67 H31 12.8738 -5.5382 -4.9384 H 1 noname 0.0580 68 H32 12.4339 -3.8492 -1.6907 H 1 noname 0.0580 69 H33 14.0133 -4.7309 -1.1499 H 1 noname 0.0580 @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 29 30 1 35 30 31 1 36 31 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 2 37 1 43 2 38 1 44 3 39 1 45 3 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 7 44 1 50 7 45 1 51 7 46 1 52 17 47 1 53 18 48 1 54 19 49 1 55 19 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 23 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 25 59 1 65 26 60 1 66 29 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 34 67 1 73 35 68 1 74 35 69 1 @SUBSTRUCTURE 1 noname 1