@MOLECULE 115970 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 1.4620 -2.0734 5.9315 O.2 1 noname -0.2946 2 C1 1.3593 -1.1769 5.0664 C.2 1 noname 0.0159 3 N1 2.3186 -0.0379 5.0007 N.3 1 noname -0.0660 4 C2 0.2897 -1.1917 4.0649 C.2 1 noname -0.0086 5 C3 3.1536 -0.0606 6.2319 C.3 1 noname 0.0190 6 C4 1.8376 1.3143 4.5219 C.3 1 noname 0.0190 7 C5 0.5584 -1.6445 2.7363 C.2 1 noname -0.0069 8 C6 -0.9583 -0.6542 4.4983 C.2 1 noname -0.0110 9 C7 2.5097 0.7230 7.4020 C.3 1 noname 0.0119 10 C8 1.6104 2.3976 5.6091 C.3 1 noname 0.0119 11 C9 -0.4865 -1.5131 1.7802 C.2 1 noname -0.0240 12 C10 1.8516 -2.2180 2.3753 C.3 1 noname 0.0087 13 C11 -1.9817 -0.5320 3.5238 C.2 1 noname -0.0274 14 N2 1.5572 1.8306 6.9945 N.3 1 noname -0.2977 15 C12 -1.7566 -0.9542 2.1526 C.2 1 noname -0.0146 16 C13 1.4412 2.9449 7.9778 C.3 1 noname 0.0097 17 C14 -2.8292 -0.8097 1.1874 C.2 1 noname 0.0474 18 C15 0.8767 2.5125 9.3432 C.3 1 noname -0.0375 19 C16 2.7353 3.7230 8.3316 C.3 1 noname -0.0375 20 N3 -3.7056 0.2174 1.4524 N.2 1 noname -0.2232 21 C17 -3.0679 -1.6356 0.0279 C.2 1 noname 0.0397 22 C18 1.1727 3.7171 10.2326 C.3 1 noname -0.0517 23 C19 2.4369 4.3911 9.6752 C.3 1 noname -0.0517 24 C20 -4.8149 0.4980 0.7118 C.2 1 noname 0.0453 25 C21 -2.3597 -2.6630 -0.4181 C.1 1 noname -0.0102 26 C22 -4.2200 -1.3298 -0.7195 C.2 1 noname 0.0368 27 N4 -5.0441 -0.3035 -0.3679 N.2 1 noname -0.2318 28 C23 -1.7405 -3.6023 -0.8541 C.1 1 noname -0.0269 29 C24 -4.5395 -2.1301 -1.8981 C.3 1 noname 0.0467 30 C25 -1.0464 -4.6348 -1.3215 C.2 1 noname -0.0258 31 C26 -5.9079 -2.7886 -1.7118 C.3 1 noname -0.0597 32 C27 0.3076 -4.8316 -0.9071 C.2 1 noname 0.0129 33 C28 -1.6292 -5.5705 -2.2395 C.2 1 noname -0.0243 34 N5 0.9821 -5.9222 -1.4207 N.2 1 noname -0.2633 35 C29 -0.9133 -6.6898 -2.7568 C.2 1 noname -0.0315 36 C30 0.4289 -6.8278 -2.3049 C.2 1 noname 0.0173 37 N6 1.1693 -7.8543 -2.7450 N.3 1 noname -0.1209 38 H1 3.1918 -1.1068 6.5354 H 1 noname 0.0449 39 H2 4.0717 0.4641 5.9677 H 1 noname 0.0449 40 H3 2.6466 1.6896 3.8953 H 1 noname 0.0449 41 H4 0.8567 1.1210 4.0878 H 1 noname 0.0449 42 H5 -1.1233 -0.3493 5.5317 H 1 noname 0.0631 43 H6 1.8939 0.0030 7.9411 H 1 noname 0.0444 44 H7 3.3306 1.2276 7.9116 H 1 noname 0.0444 45 H8 2.4877 3.0444 5.5948 H 1 noname 0.0444 46 H9 0.6206 2.8178 5.4305 H 1 noname 0.0444 47 H10 -0.3129 -1.8427 0.7559 H 1 noname 0.0632 48 H11 2.4057 -2.4637 3.2813 H 1 noname 0.0280 49 H12 1.6965 -3.1228 1.7876 H 1 noname 0.0280 50 H13 2.4181 -1.4956 1.7876 H 1 noname 0.0280 51 H14 -2.9409 -0.1138 3.8286 H 1 noname 0.0629 52 H15 0.7631 3.5614 7.3876 H 1 noname 0.0467 53 H16 -0.2053 2.4188 9.2516 H 1 noname 0.0282 54 H17 1.4677 1.6717 9.7066 H 1 noname 0.0282 55 H18 3.5304 2.9957 8.4959 H 1 noname 0.0282 56 H19 2.8644 4.5141 7.5930 H 1 noname 0.0282 57 H20 0.3478 4.4187 10.1089 H 1 noname 0.0267 58 H21 1.4178 3.3332 11.2229 H 1 noname 0.0267 59 H22 3.2600 4.1486 10.3474 H 1 noname 0.0267 60 H23 2.1889 5.4327 9.4710 H 1 noname 0.0267 61 H24 -5.4833 1.3196 0.9694 H 1 noname 0.1061 62 H25 -4.6231 -1.4253 -2.7254 H 1 noname 0.0329 63 H26 -3.7939 -2.9245 -1.9322 H 1 noname 0.0329 64 H27 -6.1202 -2.8907 -0.6476 H 1 noname 0.0234 65 H28 -6.6752 -2.1701 -2.1776 H 1 noname 0.0234 66 H29 -5.9034 -3.7740 -2.1776 H 1 noname 0.0234 67 H30 0.8159 -4.1627 -0.2127 H 1 noname 0.0853 68 H31 -2.6614 -5.4247 -2.5579 H 1 noname 0.0637 69 H32 -1.3640 -7.3959 -3.4542 H 1 noname 0.0656 70 H33 0.7389 -8.7529 -2.9108 H 1 noname 0.1257 71 H34 2.1577 -7.7296 -2.9108 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 23 1 29 24 27 2 30 25 28 3 31 26 29 1 32 26 27 1 33 28 30 1 34 29 31 1 35 30 32 2 36 30 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 12 48 1 53 12 49 1 54 12 50 1 55 13 51 1 56 16 52 1 57 18 53 1 58 18 54 1 59 19 55 1 60 19 56 1 61 22 57 1 62 22 58 1 63 23 59 1 64 23 60 1 65 24 61 1 66 29 62 1 67 29 63 1 68 31 64 1 69 31 65 1 70 31 66 1 71 32 67 1 72 33 68 1 73 35 69 1 74 37 70 1 75 37 71 1 @SUBSTRUCTURE 1 noname 1