@MOLECULE 111635 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0296 0.4412 -2.1025 O.3 1 noname -0.3473 2 C1 -1.6366 0.1518 -1.8759 C.3 1 noname 0.1707 3 C2 -3.0834 1.1960 -3.3091 C.3 1 noname 0.0737 4 O2 -0.9706 0.2149 -3.1459 O.3 1 noname -0.3473 5 C3 -1.5284 -1.2860 -1.2690 C.3 1 noname 0.0147 6 C4 -0.9409 1.1970 -0.9349 C.3 1 noname 0.0147 7 C5 -1.9607 0.5620 -4.1168 C.3 1 noname 0.0737 8 C6 -2.0099 -1.3623 0.2158 C.3 1 noname 0.0096 9 C7 -1.3217 1.0341 0.5764 C.3 1 noname 0.0096 10 N1 -2.2263 -0.0760 0.8583 N.3 1 noname -0.0897 11 C8 -3.3293 0.0494 1.7042 C.2 1 noname 0.0563 12 N2 -3.5938 -0.9654 2.6074 N.2 1 noname -0.2405 13 C9 -4.2360 1.1567 1.6527 C.2 1 noname 0.0227 14 C10 -4.6973 -0.9572 3.4159 C.2 1 noname 0.0409 15 C11 -4.0774 2.1751 0.8699 C.1 1 noname -0.0112 16 C12 -5.3801 1.1371 2.4776 C.2 1 noname 0.0318 17 N3 -5.5689 0.0863 3.3263 N.2 1 noname -0.2612 18 C13 -3.8198 3.0782 0.1340 C.1 1 noname -0.0264 19 C14 -6.3496 2.2274 2.4236 C.3 1 noname 0.0469 20 C15 -3.5359 4.0685 -0.6724 C.2 1 noname -0.0258 21 C16 -7.7174 1.6741 2.0185 C.3 1 noname -0.0597 22 C17 -2.1823 4.4465 -0.9158 C.2 1 noname 0.0130 23 C18 -4.6130 4.7719 -1.2860 C.2 1 noname -0.0243 24 N4 -2.0012 5.5090 -1.7707 N.2 1 noname -0.2633 25 C19 -4.3904 5.8658 -2.1581 C.2 1 noname -0.0315 26 C20 -3.0228 6.2111 -2.3808 C.2 1 noname 0.0173 27 N5 -2.7254 7.2329 -3.1950 N.3 1 noname -0.1209 28 H1 -4.0388 0.9804 -3.7875 H 1 noname 0.0591 29 H2 -2.8162 2.2239 -3.0642 H 1 noname 0.0591 30 H3 -2.2187 -1.9064 -1.8406 H 1 noname 0.0335 31 H4 -0.4654 -1.5263 -1.2525 H 1 noname 0.0335 32 H5 0.1274 0.9899 -0.9968 H 1 noname 0.0335 33 H6 -1.3254 2.1717 -1.2353 H 1 noname 0.0335 34 H7 -2.3225 -0.3720 -4.5467 H 1 noname 0.0591 35 H8 -1.5190 1.3230 -4.7601 H 1 noname 0.0591 36 H9 -2.9967 -1.8252 0.2070 H 1 noname 0.0437 37 H10 -1.2010 -1.8142 0.7899 H 1 noname 0.0437 38 H11 -0.4068 0.7774 1.1104 H 1 noname 0.0437 39 H12 -1.8880 1.9210 0.8606 H 1 noname 0.0437 40 H13 -4.8792 -1.7690 4.1202 H 1 noname 0.1062 41 H14 -6.4353 2.6032 3.4431 H 1 noname 0.0329 42 H15 -6.0126 2.8889 1.6255 H 1 noname 0.0329 43 H16 -8.2944 1.4407 2.9133 H 1 noname 0.0234 44 H17 -8.2498 2.4188 1.4268 H 1 noname 0.0234 45 H18 -7.5823 0.7687 1.4268 H 1 noname 0.0234 46 H19 -1.3240 3.9453 -0.4683 H 1 noname 0.0853 47 H20 -5.6385 4.4639 -1.0819 H 1 noname 0.0637 48 H21 -5.2146 6.4046 -2.6256 H 1 noname 0.0656 49 H22 -1.7734 7.3736 -3.5018 H 1 noname 0.1257 50 H23 -3.4531 7.8625 -3.5018 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 7 1 8 5 8 1 9 6 9 1 10 8 10 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 2 18 14 17 2 19 15 18 3 20 16 19 1 21 16 17 1 22 18 20 1 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 3 28 1 32 3 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 14 40 1 44 19 41 1 45 19 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 25 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1