@MOLECULE 115952 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 1.8976 -2.5756 2.8071 O.2 1 noname -0.2947 2 C1 1.5705 -1.4080 2.5035 C.2 1 noname 0.0157 3 N1 2.2318 -0.2262 3.1277 N.3 1 noname -0.0666 4 C2 0.5292 -1.1413 1.5268 C.2 1 noname -0.0086 5 C3 3.0386 -0.7992 4.1873 C.3 1 noname 0.0218 6 C4 1.4434 0.7221 3.9504 C.3 1 noname 0.0077 7 C5 0.7807 -1.6007 0.2046 C.2 1 noname -0.0069 8 C6 -0.6608 -0.4711 1.9433 C.2 1 noname -0.0110 9 C7 2.1922 -0.9867 5.4864 C.3 1 noname 0.0241 10 C8 1.0582 0.0446 5.2706 C.3 1 noname -0.0229 11 C9 -0.2199 -1.3448 -0.7639 C.2 1 noname -0.0240 12 C10 2.0136 -2.3038 -0.1381 C.3 1 noname 0.0087 13 C11 -1.6340 -0.2154 0.9534 C.2 1 noname -0.0274 14 N2 3.0159 -0.9056 6.7395 N.3 1 noname -0.2989 15 C12 -1.4306 -0.6532 -0.4171 C.2 1 noname -0.0146 16 C13 2.1937 -0.7829 8.0087 C.3 1 noname -0.0012 17 C14 4.1187 -1.9487 6.7409 C.3 1 noname -0.0012 18 C15 -2.4603 -0.4013 -1.4101 C.2 1 noname 0.0474 19 C16 2.6996 -1.5395 9.2730 C.3 1 noname -0.0377 20 C17 3.7782 -3.2538 7.5033 C.3 1 noname -0.0377 21 N3 -3.5148 0.3625 -0.9634 N.2 1 noname -0.2232 22 C18 -2.4937 -0.8684 -2.7774 C.2 1 noname 0.0397 23 C19 3.2941 -2.9464 8.9515 C.3 1 noname -0.0418 24 C20 -4.5988 0.7114 -1.7064 C.2 1 noname 0.0453 25 C21 -1.6146 -1.6085 -3.4375 C.1 1 noname -0.0102 26 C22 -3.6210 -0.4980 -3.5296 C.2 1 noname 0.0368 27 C23 2.3122 -4.0299 9.4017 C.3 1 noname -0.0624 28 N4 -4.6165 0.2589 -2.9926 N.2 1 noname -0.2318 29 C24 -0.8388 -2.2782 -4.0746 C.1 1 noname -0.0269 30 C25 -3.7270 -0.9348 -4.9187 C.3 1 noname 0.0467 31 C26 0.0280 -3.0139 -4.7663 C.2 1 noname -0.0258 32 C27 -4.9866 -1.7861 -5.0909 C.3 1 noname -0.0597 33 C28 1.4316 -2.8775 -4.5286 C.2 1 noname 0.0129 34 C29 -0.4144 -3.9570 -5.7522 C.2 1 noname -0.0243 35 N5 2.2863 -3.6706 -5.2720 N.2 1 noname -0.2633 36 C30 0.4860 -4.7652 -6.5076 C.2 1 noname -0.0315 37 C31 1.8684 -4.5797 -6.2225 C.2 1 noname 0.0173 38 N6 2.7802 -5.3008 -6.8889 N.3 1 noname -0.1209 39 H1 3.3209 -1.7886 3.8275 H 1 noname 0.0452 40 H2 3.8074 -0.0549 4.3947 H 1 noname 0.0452 41 H3 2.1133 1.5476 4.1908 H 1 noname 0.0436 42 H4 0.5218 0.9108 3.3997 H 1 noname 0.0436 43 H5 -0.8203 -0.1663 2.9776 H 1 noname 0.0631 44 H6 1.7836 -1.9774 5.6859 H 1 noname 0.0481 45 H7 1.1219 0.7915 6.0620 H 1 noname 0.0296 46 H8 0.1282 -0.5004 5.1091 H 1 noname 0.0296 47 H9 -0.0565 -1.6837 -1.7869 H 1 noname 0.0632 48 H10 2.5299 -2.5982 0.7755 H 1 noname 0.0280 49 H11 1.7747 -3.1921 -0.7229 H 1 noname 0.0280 50 H12 2.6564 -1.6459 -0.7229 H 1 noname 0.0280 51 H13 -2.5386 0.3178 1.2460 H 1 noname 0.0629 52 H14 2.2420 0.2759 8.2629 H 1 noname 0.0430 53 H15 1.2365 -1.2401 7.7580 H 1 noname 0.0430 54 H16 4.2439 -2.2342 5.6965 H 1 noname 0.0430 55 H17 4.9455 -1.4902 7.2834 H 1 noname 0.0430 56 H18 3.5257 -0.9467 9.6658 H 1 noname 0.0282 57 H19 1.8173 -1.7191 9.8873 H 1 noname 0.0282 58 H20 2.9322 -3.7017 6.9820 H 1 noname 0.0282 59 H21 4.7133 -3.8056 7.5996 H 1 noname 0.0282 60 H22 4.2207 -2.9600 9.5253 H 1 noname 0.0301 61 H23 -5.4059 1.3179 -1.2953 H 1 noname 0.1061 62 H24 2.2821 -4.0631 10.4908 H 1 noname 0.0233 63 H25 1.3180 -3.8017 9.0176 H 1 noname 0.0233 64 H26 2.6369 -4.9969 9.0176 H 1 noname 0.0233 65 H27 -3.8593 -0.0280 -5.5088 H 1 noname 0.0329 66 H28 -2.8667 -1.5801 -5.0964 H 1 noname 0.0329 67 H29 -5.3816 -2.0530 -4.1107 H 1 noname 0.0234 68 H30 -5.7361 -1.2185 -5.6424 H 1 noname 0.0234 69 H31 -4.7395 -2.6933 -5.6424 H 1 noname 0.0234 70 H32 1.8417 -2.1829 -3.7955 H 1 noname 0.0853 71 H33 -1.4834 -4.0643 -5.9358 H 1 noname 0.0637 72 H34 0.1398 -5.4790 -7.2551 H 1 noname 0.0656 73 H35 2.5813 -6.2586 -7.1401 H 1 noname 0.1257 74 H36 3.6664 -4.8864 -7.1401 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 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 10 1 15 11 15 2 16 13 15 1 17 14 16 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 23 1 26 21 24 1 27 22 25 1 28 22 26 2 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 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 16 53 1 58 17 54 1 59 17 55 1 60 19 56 1 61 19 57 1 62 20 58 1 63 20 59 1 64 23 60 1 65 24 61 1 66 27 62 1 67 27 63 1 68 27 64 1 69 30 65 1 70 30 66 1 71 32 67 1 72 32 68 1 73 32 69 1 74 33 70 1 75 34 71 1 76 36 72 1 77 38 73 1 78 38 74 1 @SUBSTRUCTURE 1 noname 1