@MOLECULE 125415 55 59 1 SMALL USER_CHARGES @ATOM 1 N1 -1.2418 2.9804 -3.1829 N.2 1 noname -0.2172 2 C1 -0.0725 3.6946 -3.2105 C.2 1 noname 0.0964 3 C2 -1.4121 1.8621 -3.9637 C.2 1 noname 0.0827 4 N2 0.9252 3.2811 -4.0401 N.2 1 noname -0.2274 5 N3 0.0859 4.7774 -2.4372 N.3 1 noname -0.0771 6 N4 -0.3865 1.4995 -4.8068 N.2 1 noname -0.2386 7 C3 -2.6097 1.0595 -3.9084 C.2 1 noname 0.0127 8 C4 0.7825 2.1961 -4.8468 C.2 1 noname 0.0686 9 C5 -2.8889 -0.0422 -4.7788 C.2 1 noname 0.0632 10 C6 -3.6349 1.3339 -2.9673 C.2 1 noname 0.0030 11 C7 1.8627 1.7857 -5.7393 C.3 1 noname 0.0696 12 N5 -4.0820 -0.7180 -4.7409 N.2 1 noname -0.2459 13 N6 -1.9445 -0.4924 -5.6567 N.3 1 noname 0.0102 14 C8 -4.8691 0.6379 -2.9892 C.2 1 noname -0.0297 15 C9 -5.0871 -0.4168 -3.8817 C.2 1 noname 0.0173 16 C10 -2.1416 -1.5765 -6.4127 C.2 1 noname -0.0104 17 C11 -5.9994 1.1261 -2.1924 C.3 1 noname 0.0251 18 C12 -1.8354 -2.8471 -5.8482 C.2 1 noname -0.0016 19 C13 -2.8109 -1.3942 -7.6648 C.2 1 noname -0.0364 20 N7 -6.7852 2.1625 -2.9405 N.3 1 noname -0.2964 21 C14 -2.3083 -3.9488 -6.5897 C.2 1 noname 0.0051 22 C15 -3.2676 -2.5148 -8.4006 C.2 1 noname -0.0321 23 C16 -8.1108 2.3893 -2.2455 C.3 1 noname 0.0112 24 C17 -6.0037 3.3938 -3.3624 C.3 1 noname 0.0112 25 N8 -2.2389 -5.2563 -6.3190 N.2 1 noname -0.2516 26 C18 -3.0074 -3.7757 -7.7997 C.2 1 noname -0.0724 27 C19 -8.6007 3.8883 -2.1982 C.3 1 noname 0.0081 28 C20 -6.0965 4.5335 -2.3068 C.3 1 noname 0.0081 29 C21 -2.8853 -5.8800 -7.3236 C.2 1 noname -0.0503 30 N9 -3.3551 -4.9903 -8.2263 N.3 1 noname -0.0446 31 N10 -7.5198 4.9242 -2.0491 N.3 1 noname -0.3141 32 H1 1.0110 5.0589 -2.1458 H 1 noname 0.1273 33 H2 -0.7199 5.3121 -2.1458 H 1 noname 0.1273 34 H3 -3.4701 2.0988 -2.2084 H 1 noname 0.0635 35 H4 2.7187 1.4604 -5.1480 H 1 noname 0.0312 36 H5 1.5218 0.9631 -6.3680 H 1 noname 0.0312 37 H6 2.1540 2.6271 -6.3680 H 1 noname 0.0312 38 H7 -1.0654 -0.0041 -5.7507 H 1 noname 0.1357 39 H8 -6.0149 -0.9883 -3.9070 H 1 noname 0.0843 40 H9 -6.6597 0.2703 -2.0524 H 1 noname 0.0481 41 H10 -5.5632 1.6252 -1.3271 H 1 noname 0.0481 42 H11 -1.2803 -2.9674 -4.9178 H 1 noname 0.0662 43 H12 -2.9745 -0.3924 -8.0619 H 1 noname 0.0640 44 H13 -3.7805 -2.4144 -9.3571 H 1 noname 0.0643 45 H14 -8.8370 1.8486 -2.8524 H 1 noname 0.0443 46 H15 -7.9352 2.0916 -1.2117 H 1 noname 0.0443 47 H16 -4.9592 3.0842 -3.3977 H 1 noname 0.0443 48 H17 -6.4939 3.7615 -4.2638 H 1 noname 0.0443 49 H18 -9.0453 4.0969 -3.1713 H 1 noname 0.0441 50 H19 -9.1995 3.9873 -1.2929 H 1 noname 0.0441 51 H20 -5.7271 4.1277 -1.3650 H 1 noname 0.0441 52 H21 -5.6239 5.4132 -2.7437 H 1 noname 0.0441 53 H22 -3.0112 -6.9602 -7.3963 H 1 noname 0.1013 54 H23 -3.8731 -5.1962 -9.0686 H 1 noname 0.1537 55 H24 -7.7471 5.8705 -1.7792 H 1 noname 0.1223 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 12 15 2 16 13 16 1 17 14 17 1 18 14 15 1 19 16 18 2 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 1 27 21 26 2 28 22 26 1 29 23 27 1 30 24 28 1 31 25 29 2 32 26 30 1 33 27 31 1 34 28 31 1 35 29 30 1 36 5 32 1 37 5 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 11 37 1 42 13 38 1 43 15 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1