@MOLECULE 245502 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.4319 -2.7125 0.7745 O.2 1 noname -0.2510 2 C1 4.4469 -1.9632 0.9503 C.2 1 noname 0.1303 3 N1 4.0812 -0.9583 0.1097 N.3 1 noname -0.1045 4 N2 3.6044 -2.0412 1.9969 N.3 1 noname -0.1055 5 C2 2.9694 -0.3902 0.6362 C.2 1 noname 0.0296 6 C3 4.7556 -0.5561 -1.1115 C.3 1 noname 0.0279 7 C4 2.7069 -1.0677 1.8355 C.2 1 noname 0.0324 8 C5 3.6597 -2.9700 3.0564 C.3 1 noname 0.0008 9 C6 2.1128 0.6675 0.2244 C.2 1 noname 0.0152 10 C7 5.6734 0.7036 -0.9007 C.3 1 noname -0.0129 11 C8 5.2861 -1.7059 -2.0370 C.3 1 noname -0.0129 12 C9 1.6520 -0.7045 2.6958 C.2 1 noname 0.0271 13 C10 1.0701 1.0489 1.1414 C.2 1 noname 0.0415 14 C11 2.2078 1.3306 -1.0212 C.2 1 noname -0.0108 15 C12 6.9676 0.6753 -1.7619 C.3 1 noname 0.0482 16 C13 6.8213 -1.8672 -1.8563 C.3 1 noname 0.0482 17 N3 0.8907 0.3556 2.3097 N.2 1 noname -0.2398 18 C14 0.1748 2.1190 0.8797 C.2 1 noname -0.0078 19 C15 1.3029 2.3913 -1.3504 C.2 1 noname -0.0326 20 O2 7.6109 -0.6338 -1.8471 O.3 1 noname -0.3811 21 C16 0.3186 2.7684 -0.3652 C.2 1 noname -0.0274 22 C17 1.3833 3.0387 -2.6382 C.2 1 noname -0.0208 23 C18 2.6376 3.1908 -3.3334 C.2 1 noname 0.0165 24 C19 0.1953 3.5339 -3.2809 C.2 1 noname -0.0199 25 N4 2.6384 3.8054 -4.5454 N.2 1 noname -0.2232 26 C20 0.2044 4.1629 -4.5370 C.2 1 noname 0.0074 27 C21 1.4940 4.2939 -5.1331 C.2 1 noname 0.0575 28 O3 1.6117 4.8971 -6.3420 O.3 1 noname -0.2422 29 C22 1.8795 6.2873 -6.1317 C.3 1 noname 0.0563 30 C23 2.0390 6.9167 -7.4963 C.3 1 noname -0.0161 31 C24 2.1908 8.4370 -7.3301 C.3 1 noname 0.0004 32 N5 2.3933 9.1053 -8.6184 N.3 1 noname -0.3031 33 C25 2.6386 10.5205 -8.3934 C.3 1 noname -0.0017 34 C26 1.1978 9.1617 -9.4812 C.3 1 noname -0.0017 35 C27 2.5860 11.0727 -9.8215 C.3 1 noname -0.0392 36 C28 1.5269 10.2198 -10.5349 C.3 1 noname -0.0392 37 H1 3.8861 -0.2275 -1.6807 H 1 noname 0.0478 38 H2 3.6387 -3.9825 2.6534 H 1 noname 0.0404 39 H3 4.5803 -2.8227 3.6210 H 1 noname 0.0404 40 H4 2.8028 -2.8227 3.7137 H 1 noname 0.0404 41 H5 5.1002 1.5594 -1.2571 H 1 noname 0.0306 42 H6 6.0078 0.6651 0.1360 H 1 noname 0.0306 43 H7 4.8333 -2.6315 -1.6814 H 1 noname 0.0306 44 H8 5.1276 -1.3817 -3.0655 H 1 noname 0.0306 45 H9 1.4325 -1.2257 3.6276 H 1 noname 0.0857 46 H10 2.9789 1.0238 -1.7279 H 1 noname 0.0636 47 H11 6.6710 0.9001 -2.7864 H 1 noname 0.0566 48 H12 7.6987 1.3055 -1.2555 H 1 noname 0.0566 49 H13 6.9728 -2.2855 -0.8612 H 1 noname 0.0566 50 H14 7.1807 -2.4046 -2.7339 H 1 noname 0.0566 51 H15 -0.5847 2.4265 1.5985 H 1 noname 0.0645 52 H16 -0.3591 3.5961 -0.5746 H 1 noname 0.0629 53 H17 3.5914 2.8390 -2.9403 H 1 noname 0.0846 54 H18 -0.7700 3.4260 -2.7863 H 1 noname 0.0631 55 H19 -0.7113 4.5191 -5.0089 H 1 noname 0.0667 56 H20 0.9873 6.7060 -5.6662 H 1 noname 0.0573 57 H21 2.8392 6.3419 -5.6177 H 1 noname 0.0573 58 H22 2.9778 6.5421 -7.9042 H 1 noname 0.0303 59 H23 1.1049 6.7429 -8.0305 H 1 noname 0.0303 60 H24 1.2407 8.8158 -6.9532 H 1 noname 0.0431 61 H25 3.1080 8.6090 -6.7669 H 1 noname 0.0431 62 H26 1.7965 10.9159 -7.8255 H 1 noname 0.0430 63 H27 3.6527 10.6231 -8.0071 H 1 noname 0.0430 64 H28 1.1141 8.1961 -9.9799 H 1 noname 0.0430 65 H29 0.3754 9.5321 -8.8691 H 1 noname 0.0430 66 H30 2.2101 12.0945 -9.7683 H 1 noname 0.0280 67 H31 3.5485 10.8699 -10.2911 H 1 noname 0.0280 68 H32 2.0004 9.7222 -11.3813 H 1 noname 0.0280 69 H33 0.6397 10.8336 -10.6902 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 36 1 42 6 37 1 43 8 38 1 44 8 39 1 45 8 40 1 46 10 41 1 47 10 42 1 48 11 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 18 51 1 57 21 52 1 58 23 53 1 59 24 54 1 60 26 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 35 66 1 72 35 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1