@MOLECULE 136722 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 8.6899 4.2928 -1.3961 O.2 1 noname -0.2905 2 C1 7.6238 4.3065 -0.7437 C.2 1 noname 0.0485 3 N1 7.0730 5.4431 0.0476 N.3 1 noname -0.0669 4 C2 6.6139 3.1515 -0.5954 C.3 1 noname 0.0730 5 C3 5.7298 5.9472 -0.3748 C.3 1 noname 0.0183 6 C4 7.7766 6.0094 1.1304 C.3 1 noname -0.0057 7 N2 5.2586 3.5872 -1.1041 N.3 1 noname -0.2880 8 C5 4.7117 4.7683 -0.3474 C.3 1 noname 0.0124 9 C6 4.2987 2.4552 -1.0104 C.3 1 noname 0.0365 10 C7 3.0355 2.4289 -1.9112 C.3 1 noname 0.0215 11 C8 4.7089 1.1269 -1.6954 C.3 1 noname 0.0215 12 N3 3.3808 1.0686 -2.1222 N.3 1 noname -0.0889 13 C9 2.6412 -0.0542 -2.0638 C.2 1 noname 0.0496 14 N4 2.2637 -0.3884 -0.8025 N.2 1 noname -0.2421 15 C10 2.3128 -0.9044 -3.1468 C.2 1 noname 0.0118 16 C11 1.5572 -1.4950 -0.5375 C.2 1 noname 0.0591 17 N5 1.5887 -2.0181 -2.8563 N.2 1 noname -0.2344 18 C12 1.1746 -2.3611 -1.6104 C.2 1 noname 0.0172 19 C13 1.1889 -1.7664 0.7793 C.2 1 noname 0.0069 20 C14 0.3892 -3.5209 -1.4262 C.2 1 noname -0.0091 21 C15 0.3896 -2.9303 1.0431 C.2 1 noname -0.0269 22 C16 0.0131 -3.7680 -0.0885 C.2 1 noname -0.0360 23 C17 -0.0254 -3.2474 2.4011 C.2 1 noname -0.0205 24 C18 -0.8311 -4.4133 2.6457 C.2 1 noname 0.0109 25 C19 0.3536 -2.4148 3.5270 C.2 1 noname -0.0264 26 C20 -1.2055 -4.6786 3.9722 C.2 1 noname 0.0438 27 C21 -0.0090 -2.6590 4.8666 C.2 1 noname 0.0022 28 N6 -1.9426 -5.6891 4.4450 N.2 1 noname -0.2007 29 C22 -0.7972 -3.8233 5.0054 C.2 1 noname 0.0272 30 C23 -1.9979 -5.4684 5.7787 C.2 1 noname 0.1318 31 O2 -1.3101 -4.3455 6.1265 O.3 1 noname -0.3546 32 N7 -2.6472 -6.2552 6.6475 N.3 1 noname -0.0643 33 H1 6.9463 2.3499 -1.2550 H 1 noname 0.0527 34 H2 6.4960 2.9654 0.4721 H 1 noname 0.0527 35 H3 5.4223 6.6649 0.3858 H 1 noname 0.0448 36 H4 5.8374 6.2647 -1.4120 H 1 noname 0.0448 37 H5 8.1828 5.2142 1.7555 H 1 noname 0.0399 38 H6 8.5917 6.6259 0.7514 H 1 noname 0.0399 39 H7 7.0991 6.6259 1.7212 H 1 noname 0.0399 40 H8 4.6212 4.4447 0.6895 H 1 noname 0.0444 41 H9 3.8277 5.0931 -0.8961 H 1 noname 0.0444 42 H10 4.2300 2.5983 0.0679 H 1 noname 0.0494 43 H11 2.1119 2.5105 -1.3381 H 1 noname 0.0452 44 H12 3.1624 3.0080 -2.8258 H 1 noname 0.0452 45 H13 5.3765 1.2824 -2.5429 H 1 noname 0.0452 46 H14 4.9151 0.3328 -0.9777 H 1 noname 0.0452 47 H15 2.6096 -0.7068 -4.1768 H 1 noname 0.0873 48 H16 1.5137 -1.0936 1.5730 H 1 noname 0.0652 49 H17 0.0969 -4.1725 -2.2497 H 1 noname 0.0646 50 H18 -0.6007 -4.6529 0.0796 H 1 noname 0.0629 51 H19 -1.1504 -5.0802 1.8448 H 1 noname 0.0652 52 H20 0.9637 -1.5288 3.3512 H 1 noname 0.0630 53 H21 0.2862 -2.0208 5.6994 H 1 noname 0.0651 54 H22 -3.5665 -5.9950 6.9750 H 1 noname 0.1278 55 H23 -2.2173 -7.1085 6.9750 H 1 noname 0.1278 @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 5 8 1 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 1 20 16 19 2 21 17 18 1 22 18 20 2 23 19 21 1 24 20 22 1 25 21 23 1 26 21 22 2 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 1 32 26 29 2 33 27 29 1 34 28 30 2 35 29 31 1 36 30 32 1 37 30 31 1 38 4 33 1 39 4 34 1 40 5 35 1 41 5 36 1 42 6 37 1 43 6 38 1 44 6 39 1 45 8 40 1 46 8 41 1 47 9 42 1 48 10 43 1 49 10 44 1 50 11 45 1 51 11 46 1 52 15 47 1 53 19 48 1 54 20 49 1 55 22 50 1 56 24 51 1 57 25 52 1 58 27 53 1 59 32 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1