@MOLECULE 50093072 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9048 7.1672 0.4441 O.2 1 noname -0.2693 2 C1 -5.3844 6.1435 -0.0496 C.2 1 noname 0.1441 3 N1 -5.9647 4.8253 0.0605 N.3 1 noname -0.1025 4 C2 -4.0419 6.1619 -0.8469 C.3 1 noname 0.0792 5 C3 -5.3540 3.6620 -0.3331 C.2 1 noname 0.0503 6 N2 -3.3333 4.8862 -0.7653 N.3 1 noname -0.0731 7 N3 -5.9757 2.4588 -0.2230 N.2 1 noname -0.2160 8 C4 -4.0365 3.7098 -0.8589 C.2 1 noname 0.0811 9 C5 -1.9637 4.7536 -0.3189 C.3 1 noname 0.0167 10 C6 -5.4276 1.2948 -0.6544 C.2 1 noname 0.0094 11 N4 -3.5166 2.5244 -1.3071 N.2 1 noname -0.2320 12 C7 -1.9507 4.6677 1.2482 C.3 1 noname -0.0346 13 C8 -0.9267 5.7624 -0.9258 C.3 1 noname -0.0346 14 C9 -4.1432 1.3013 -1.2654 C.2 1 noname 0.0403 15 C10 -0.5214 4.6283 1.8659 C.3 1 noname -0.0252 16 C11 0.4691 5.7238 -0.2268 C.3 1 noname -0.0252 17 C12 -3.5349 0.1070 -1.8115 C.2 1 noname 0.0078 18 C13 0.3643 5.7878 1.3266 C.3 1 noname 0.0573 19 C14 -2.2255 0.2081 -2.3668 C.2 1 noname 0.0344 20 C15 -4.1820 -1.1766 -1.7943 C.2 1 noname -0.0060 21 O2 -0.1797 7.0421 1.7386 O.3 1 noname -0.3813 22 N5 -1.6659 -0.9305 -2.8670 N.2 1 noname -0.2207 23 C16 -1.5116 1.4812 -2.3987 C.3 1 noname 0.0386 24 C17 -3.6043 -2.3489 -2.3310 C.2 1 noname 0.0060 25 C18 -0.2165 7.0992 3.1570 C.3 1 noname 0.0359 26 C19 -2.3083 -2.1427 -2.8877 C.2 1 noname 0.0428 27 C20 -1.5999 -3.0563 -3.6578 C.2 1 noname 0.1001 28 N6 -0.2700 -3.2563 -3.5740 N.2 1 noname -0.2602 29 N7 -2.0954 -3.7211 -4.7162 N.2 1 noname -0.1799 30 N8 0.0640 -4.0290 -4.5429 N.3 1 noname 0.0009 31 C21 -1.0420 -4.3224 -5.2729 C.2 1 noname -0.0083 32 H1 -6.8883 4.7052 0.4512 H 1 noname 0.1388 33 H2 -4.2910 6.2783 -1.9016 H 1 noname 0.0531 34 H3 -3.3835 6.8811 -0.3597 H 1 noname 0.0531 35 H4 -1.6772 3.8081 -0.7793 H 1 noname 0.0471 36 H5 -6.0032 0.3799 -0.5140 H 1 noname 0.0863 37 H6 -2.3996 5.5953 1.6033 H 1 noname 0.0283 38 H7 -2.4069 3.7102 1.4999 H 1 noname 0.0283 39 H8 -0.7541 5.4344 -1.9508 H 1 noname 0.0283 40 H9 -1.3278 6.7573 -0.7321 H 1 noname 0.0283 41 H10 -0.6433 4.8072 2.9342 H 1 noname 0.0293 42 H11 -0.0614 3.7037 1.5172 H 1 noname 0.0293 43 H12 0.8979 4.7492 -0.4602 H 1 noname 0.0293 44 H13 0.9859 6.6337 -0.5319 H 1 noname 0.0293 45 H14 1.3564 5.7647 1.7775 H 1 noname 0.0602 46 H15 -5.1718 -1.2664 -1.3467 H 1 noname 0.0631 47 H16 -1.3229 1.8176 -1.3793 H 1 noname 0.0296 48 H17 -0.5631 1.3530 -2.9204 H 1 noname 0.0296 49 H18 -2.1156 2.2236 -2.9204 H 1 noname 0.0296 50 H19 -4.1080 -3.3155 -2.3171 H 1 noname 0.0646 51 H20 -0.2270 6.0869 3.5611 H 1 noname 0.0529 52 H21 0.6642 7.6272 3.5223 H 1 noname 0.0529 53 H22 -1.1151 7.6272 3.4761 H 1 noname 0.0529 54 H23 1.0106 -4.3442 -4.7001 H 1 noname 0.1766 55 H24 -1.0786 -4.9444 -6.1673 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 9 6 1 9 6 8 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 18 15 1 20 16 18 1 21 17 19 2 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 24 26 1 30 26 27 1 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 9 35 1 40 10 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 18 45 1 50 20 46 1 51 23 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1