@MOLECULE 115956 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.7869 -0.8305 5.9813 O.2 1 noname -0.2947 2 C1 2.3576 0.1339 5.3118 C.2 1 noname 0.0157 3 N1 2.8714 1.5163 5.5656 N.3 1 noname -0.0666 4 C2 1.3462 -0.0804 4.2712 C.2 1 noname -0.0086 5 C3 3.6548 1.4782 6.8081 C.3 1 noname 0.0218 6 C4 1.9031 2.5846 5.9212 C.3 1 noname 0.0077 7 C5 1.6813 -1.0219 3.2588 C.2 1 noname -0.0069 8 C6 0.0972 0.6109 4.3373 C.2 1 noname -0.0110 9 C7 2.6825 1.6677 7.9904 C.3 1 noname 0.0235 10 C8 1.5294 2.4835 7.4072 C.3 1 noname -0.0229 11 C9 0.7178 -1.2574 2.2489 C.2 1 noname -0.0240 12 C10 2.9656 -1.7165 3.2614 C.3 1 noname 0.0087 13 C11 -0.8431 0.3747 3.3051 C.2 1 noname -0.0274 14 N2 2.1769 0.3588 8.4156 N.3 1 noname -0.3050 15 C12 -0.5435 -0.5697 2.2469 C.2 1 noname -0.0146 16 C13 1.2546 0.5333 9.5365 C.3 1 noname -0.0133 17 C14 3.2964 -0.4841 8.8323 C.3 1 noname -0.0133 18 C15 -1.5197 -0.8370 1.2019 C.2 1 noname 0.0474 19 N3 -2.6646 -0.0752 1.2684 N.2 1 noname -0.2232 20 C16 -1.4045 -1.8102 0.1403 C.2 1 noname 0.0397 21 C17 -3.7115 -0.1732 0.4032 C.2 1 noname 0.0453 22 C18 -0.4263 -2.6616 -0.1465 C.1 1 noname -0.0102 23 C19 -2.4958 -1.8932 -0.7411 C.2 1 noname 0.0368 24 N4 -3.5885 -1.0980 -0.5915 N.2 1 noname -0.2318 25 C20 0.4314 -3.4548 -0.4515 C.1 1 noname -0.0269 26 C21 -2.4553 -2.8532 -1.8404 C.3 1 noname 0.0467 27 C22 1.3867 -4.3234 -0.7757 C.2 1 noname -0.0258 28 C23 -3.6220 -3.8337 -1.7044 C.3 1 noname -0.0597 29 C24 2.6464 -4.2813 -0.0997 C.2 1 noname 0.0129 30 C25 1.1859 -5.3132 -1.7943 C.2 1 noname -0.0243 31 N5 3.6048 -5.2062 -0.4723 N.2 1 noname -0.2633 32 C26 2.1895 -6.2580 -2.1625 C.2 1 noname -0.0315 33 C27 3.4190 -6.1607 -1.4508 C.2 1 noname 0.0173 34 N6 4.4136 -7.0119 -1.7368 N.3 1 noname -0.1209 35 H1 4.0722 0.4736 6.8753 H 1 noname 0.0452 36 H2 4.3178 2.3429 6.7778 H 1 noname 0.0452 37 H3 2.4313 3.5282 5.7846 H 1 noname 0.0436 38 H4 1.0005 2.3771 5.3464 H 1 noname 0.0436 39 H5 -0.1317 1.2985 5.1514 H 1 noname 0.0631 40 H6 3.1351 2.1176 8.8741 H 1 noname 0.0480 41 H7 1.5699 3.4838 7.8383 H 1 noname 0.0296 42 H8 0.6186 1.8906 7.4906 H 1 noname 0.0296 43 H9 0.9498 -1.9767 1.4635 H 1 noname 0.0632 44 H10 3.2836 -1.8884 4.2897 H 1 noname 0.0280 45 H11 2.8626 -2.6725 2.7482 H 1 noname 0.0280 46 H12 3.7093 -1.1069 2.7482 H 1 noname 0.0280 47 H13 -1.7894 0.9152 3.3250 H 1 noname 0.0629 48 H14 0.9475 -0.4436 9.9098 H 1 noname 0.0394 49 H15 1.7516 1.0869 10.3332 H 1 noname 0.0394 50 H16 0.3771 1.0869 9.2022 H 1 noname 0.0394 51 H17 3.3406 -0.5174 9.9209 H 1 noname 0.0394 52 H18 3.1562 -1.4927 8.4434 H 1 noname 0.0394 53 H19 4.2269 -0.0708 8.4434 H 1 noname 0.0394 54 H20 -4.5979 0.4534 0.5013 H 1 noname 0.1061 55 H21 -2.6161 -2.2744 -2.7499 H 1 noname 0.0329 56 H22 -1.5328 -3.4191 -1.7104 H 1 noname 0.0329 57 H23 -3.8291 -4.0077 -0.6485 H 1 noname 0.0234 58 H24 -4.5066 -3.4146 -2.1839 H 1 noname 0.0234 59 H25 -3.3614 -4.7772 -2.1839 H 1 noname 0.0234 60 H26 2.8717 -3.5583 0.6843 H 1 noname 0.0853 61 H27 0.2273 -5.3491 -2.3120 H 1 noname 0.0637 62 H28 2.0272 -7.0065 -2.9381 H 1 noname 0.0656 63 H29 4.2198 -7.9972 -1.8446 H 1 noname 0.1257 64 H30 5.3572 -6.6681 -1.8446 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 18 19 2 21 18 20 1 22 19 21 1 23 20 22 1 24 20 23 2 25 21 24 2 26 22 25 3 27 23 26 1 28 23 24 1 29 25 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 12 46 1 50 13 47 1 51 16 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 21 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 32 62 1 66 34 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1