@MOLECULE 115959 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 2.8152 -0.5422 6.1319 O.2 1 noname -0.2948 2 C1 2.4916 0.3362 5.3036 C.2 1 noname 0.0154 3 N1 3.2255 1.6428 5.2947 N.3 1 noname -0.0677 4 C2 1.3956 0.0657 4.3551 C.2 1 noname -0.0086 5 C3 3.5193 2.0841 6.6914 C.3 1 noname 0.0076 6 C4 2.7840 2.7731 4.4067 C.3 1 noname 0.0076 7 C5 1.7500 -0.7217 3.2238 C.2 1 noname -0.0069 8 C6 0.0732 0.5678 4.5875 C.2 1 noname -0.0110 9 C7 2.2634 2.6955 7.3896 C.3 1 noname -0.0241 10 C8 1.5474 3.5566 4.9491 C.3 1 noname -0.0241 11 C9 0.7466 -0.9877 2.2576 C.2 1 noname -0.0240 12 C10 3.1055 -1.2398 3.0628 C.3 1 noname 0.0087 13 C11 -0.9219 0.2934 3.6018 C.2 1 noname -0.0274 14 C12 1.5917 3.7832 6.4951 C.3 1 noname 0.0115 15 C13 -0.5866 -0.4880 2.4210 C.2 1 noname -0.0147 16 N2 0.2416 4.0530 6.9870 N.3 1 noname -0.3062 17 C14 -1.5700 -0.7449 1.3871 C.2 1 noname 0.0474 18 C15 0.3122 4.5320 8.3665 C.3 1 noname -0.0133 19 C16 -0.5496 2.8246 6.9376 C.3 1 noname -0.0133 20 N3 -2.5383 0.2219 1.2674 N.2 1 noname -0.2232 21 C17 -1.6140 -1.8804 0.4948 C.2 1 noname 0.0397 22 C18 -3.5641 0.1756 0.3679 C.2 1 noname 0.0453 23 C19 -0.7909 -2.9168 0.4222 C.1 1 noname -0.0102 24 C20 -2.6814 -1.9077 -0.4191 C.2 1 noname 0.0368 25 N4 -3.6058 -0.9093 -0.4583 N.2 1 noname -0.2318 26 C21 -0.0634 -3.8746 0.3240 C.1 1 noname -0.0269 27 C22 -2.8013 -3.0299 -1.3453 C.3 1 noname 0.0467 28 C23 0.7477 -4.9254 0.2298 C.2 1 noname -0.0258 29 C24 -4.1366 -3.7404 -1.1156 C.3 1 noname -0.0597 30 C25 1.9739 -4.9499 0.9648 C.2 1 noname 0.0129 31 C26 0.4197 -6.0510 -0.5981 C.2 1 noname -0.0243 32 N5 2.7775 -6.0659 0.8327 N.2 1 noname -0.2633 33 C27 1.2650 -7.1929 -0.7191 C.2 1 noname -0.0315 34 C28 2.4689 -7.1528 0.0380 C.2 1 noname 0.0173 35 N6 3.3183 -8.1876 -0.0208 N.3 1 noname -0.1209 36 H1 3.7754 1.1745 7.2347 H 1 noname 0.0436 37 H2 4.2519 2.8853 6.5938 H 1 noname 0.0436 38 H3 3.6186 3.4742 4.4031 H 1 noname 0.0436 39 H4 2.4675 2.2979 3.4781 H 1 noname 0.0436 40 H5 -0.1677 1.1393 5.4839 H 1 noname 0.0631 41 H6 1.5396 1.8861 7.4851 H 1 noname 0.0296 42 H7 2.6259 3.2103 8.2794 H 1 noname 0.0296 43 H8 1.5995 4.5477 4.4986 H 1 noname 0.0296 44 H9 0.6835 2.9184 4.7637 H 1 noname 0.0296 45 H10 1.0026 -1.5822 1.3806 H 1 noname 0.0632 46 H11 3.5486 -1.4092 4.0441 H 1 noname 0.0280 47 H12 3.0721 -2.1798 2.5120 H 1 noname 0.0280 48 H13 3.7076 -0.5172 2.5120 H 1 noname 0.0280 49 H14 -1.9310 0.6778 3.7499 H 1 noname 0.0629 50 H15 2.2070 4.6726 6.6310 H 1 noname 0.0467 51 H16 0.3470 3.6801 9.0456 H 1 noname 0.0394 52 H17 1.2100 5.1365 8.4957 H 1 noname 0.0394 53 H18 -0.5676 5.1365 8.5867 H 1 noname 0.0394 54 H19 -0.7651 2.4901 7.9524 H 1 noname 0.0394 55 H20 -1.4850 3.0159 6.4118 H 1 noname 0.0394 56 H21 0.0114 2.0520 6.4118 H 1 noname 0.0394 57 H22 -4.3129 0.9658 0.3122 H 1 noname 0.1061 58 H23 -2.8282 -2.5930 -2.3436 H 1 noname 0.0329 59 H24 -2.0072 -3.7265 -1.0766 H 1 noname 0.0329 60 H25 -4.3175 -3.8367 -0.0450 H 1 noname 0.0234 61 H26 -4.9399 -3.1597 -1.5691 H 1 noname 0.0234 62 H27 -4.1038 -4.7311 -1.5691 H 1 noname 0.0234 63 H28 2.2900 -4.1330 1.6136 H 1 noname 0.0853 64 H29 -0.5139 -6.0381 -1.1605 H 1 noname 0.0637 65 H30 1.0071 -8.0430 -1.3507 H 1 noname 0.0656 66 H31 2.9623 -9.1325 -0.0430 H 1 noname 0.1257 67 H32 4.3145 -8.0226 -0.0430 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 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 23 26 3 28 24 27 1 29 24 25 1 30 26 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 11 45 1 49 12 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 18 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 19 56 1 60 22 57 1 61 27 58 1 62 27 59 1 63 29 60 1 64 29 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 33 65 1 69 35 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1