@MOLECULE 50184767 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1347 -2.8282 -1.0581 O.2 1 noname -0.2320 2 C1 -4.1842 -2.3324 -1.5220 C.2 1 noname 0.1316 3 O2 -4.8901 -3.0009 -2.4586 O.3 1 noname -0.1840 4 N1 -4.6087 -1.1372 -1.0895 N.3 1 noname -0.1016 5 C2 -4.2244 -3.8689 -3.3640 C.3 1 noname 0.0710 6 C3 -5.7338 -0.6057 -1.5867 C.2 1 noname 0.0199 7 C4 -5.2466 -4.4964 -4.3139 C.3 1 noname -0.0357 8 C5 -3.1983 -3.0728 -4.1728 C.3 1 noname -0.0357 9 C6 -3.5110 -4.9729 -2.5810 C.3 1 noname -0.0357 10 C7 -5.8498 0.8178 -1.6557 C.2 1 noname 0.0345 11 C8 -6.7724 -1.4834 -2.0280 C.2 1 noname -0.0152 12 O3 -4.8478 1.6118 -1.2219 O.3 1 noname -0.2695 13 C9 -7.0488 1.3845 -2.1935 C.2 1 noname 0.0083 14 C10 -7.9669 -0.9220 -2.5648 C.2 1 noname -0.0321 15 C11 -3.9546 1.8750 -2.2939 C.3 1 noname 0.0424 16 C12 -8.0954 0.5065 -2.6585 C.2 1 noname -0.0174 17 C13 -9.2606 1.0392 -3.2254 C.2 1 noname 0.0503 18 N2 -9.8080 2.1913 -2.8132 N.2 1 noname -0.3020 19 C14 -10.0808 0.5651 -4.2513 C.2 1 noname 0.0009 20 N3 -10.8784 2.4311 -3.5029 N.3 1 noname 0.0306 21 C15 -10.0615 -0.5754 -5.0816 C.2 1 noname 0.0614 22 C16 -11.1159 1.4805 -4.4315 C.2 1 noname 0.1189 23 C17 -11.6535 3.5480 -3.1783 C.3 1 noname -0.0079 24 N4 -11.0580 -0.7049 -6.0073 N.2 1 noname -0.2589 25 N5 -9.0985 -1.5001 -4.9662 N.3 1 noname -0.1091 26 N6 -12.0983 1.3130 -5.3759 N.2 1 noname -0.2417 27 C18 -10.9704 4.8614 -3.5870 C.3 1 noname 0.0161 28 C19 -12.0727 0.2035 -6.1813 C.2 1 noname 0.0604 29 N7 -11.9247 5.9800 -3.5736 N.3 1 noname -0.3015 30 C20 -11.1557 7.2680 -3.5562 C.3 1 noname -0.0002 31 C21 -13.0411 5.8152 -4.5774 C.3 1 noname -0.0002 32 C22 -11.8052 8.4513 -4.3360 C.3 1 noname -0.0246 33 C23 -12.8340 6.5700 -5.9087 C.3 1 noname -0.0246 34 C24 -12.4707 8.0552 -5.6830 C.3 1 noname 0.0114 35 N8 -11.6449 8.5289 -6.7925 N.3 1 noname -0.3062 36 C25 -11.5195 9.9837 -6.7201 C.3 1 noname -0.0133 37 C26 -10.3182 7.9206 -6.7069 C.3 1 noname -0.0133 38 H1 -4.0807 -0.6371 -0.3887 H 1 noname 0.1396 39 H2 -6.0330 -4.9792 -3.7338 H 1 noname 0.0259 40 H3 -5.6831 -3.7201 -4.9423 H 1 noname 0.0259 41 H4 -4.7519 -5.2370 -4.9423 H 1 noname 0.0259 42 H5 -2.5254 -2.5507 -3.4925 H 1 noname 0.0259 43 H6 -2.6236 -3.7533 -4.8010 H 1 noname 0.0259 44 H7 -3.7148 -2.3471 -4.8010 H 1 noname 0.0259 45 H8 -3.6270 -4.7933 -1.5121 H 1 noname 0.0259 46 H9 -3.9463 -5.9390 -2.8364 H 1 noname 0.0259 47 H10 -2.4513 -4.9729 -2.8364 H 1 noname 0.0259 48 H11 -6.6553 -2.5648 -1.9561 H 1 noname 0.0640 49 H12 -7.1630 2.4671 -2.2481 H 1 noname 0.0657 50 H13 -8.7717 -1.5766 -2.8994 H 1 noname 0.0630 51 H14 -3.6041 0.9325 -2.7146 H 1 noname 0.0535 52 H15 -4.4707 2.4472 -3.0648 H 1 noname 0.0535 53 H16 -3.1033 2.4472 -1.9253 H 1 noname 0.0535 54 H17 -12.5556 3.4378 -3.7801 H 1 noname 0.0504 55 H18 -11.7182 3.5279 -2.0905 H 1 noname 0.0504 56 H19 -9.3415 -2.4794 -4.9228 H 1 noname 0.1258 57 H20 -8.1298 -1.2176 -4.9228 H 1 noname 0.1258 58 H21 -10.2335 5.0944 -2.8184 H 1 noname 0.0447 59 H22 -10.6588 4.7532 -4.6259 H 1 noname 0.0447 60 H23 -12.8392 0.0477 -6.9405 H 1 noname 0.1062 61 H24 -11.1403 7.5663 -2.5080 H 1 noname 0.0431 62 H25 -10.2228 7.0396 -4.0716 H 1 noname 0.0431 63 H26 -13.0438 4.7548 -4.8296 H 1 noname 0.0431 64 H27 -13.9156 6.2661 -4.1083 H 1 noname 0.0431 65 H28 -12.6165 8.8115 -3.7034 H 1 noname 0.0295 66 H29 -10.9835 9.1169 -4.6001 H 1 noname 0.0295 67 H30 -11.9669 6.1133 -6.3858 H 1 noname 0.0295 68 H31 -13.7995 6.5658 -6.4143 H 1 noname 0.0295 69 H32 -13.4276 8.5770 -5.6930 H 1 noname 0.0467 70 H33 -11.4928 10.2946 -5.6757 H 1 noname 0.0394 71 H34 -10.5995 10.2942 -7.2153 H 1 noname 0.0394 72 H35 -12.3729 10.4470 -7.2153 H 1 noname 0.0394 73 H36 -10.0432 7.7945 -5.6597 H 1 noname 0.0394 74 H37 -10.3321 6.9479 -7.1986 H 1 noname 0.0394 75 H38 -9.5902 8.5659 -7.1986 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 10 12 1 12 10 13 1 13 11 14 2 14 12 15 1 15 13 16 2 16 14 16 1 17 16 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 2 22 19 22 1 23 20 23 1 24 20 22 1 25 21 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 28 2 30 26 28 1 31 27 29 1 32 29 30 1 33 29 31 1 34 30 32 1 35 31 33 1 36 32 34 1 37 33 34 1 38 34 35 1 39 35 36 1 40 35 37 1 41 4 38 1 42 7 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 13 49 1 53 14 50 1 54 15 51 1 55 15 52 1 56 15 53 1 57 23 54 1 58 23 55 1 59 25 56 1 60 25 57 1 61 27 58 1 62 27 59 1 63 28 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 33 68 1 72 34 69 1 73 36 70 1 74 36 71 1 75 36 72 1 76 37 73 1 77 37 74 1 78 37 75 1 @SUBSTRUCTURE 1 noname 1