@MOLECULE 172241 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 2.2097 4.4995 0.3337 O.2 1 noname -0.2845 2 C1 1.6236 3.4979 0.7981 C.2 1 noname 0.0420 3 N1 0.9819 3.5813 1.9715 N.3 1 noname -0.0608 4 C2 1.6376 2.2975 0.0974 C.2 1 noname 0.0451 5 C3 1.4355 4.4777 2.9609 C.3 1 noname 0.0080 6 C4 -0.1468 2.7727 2.2168 C.3 1 noname -0.0054 7 N2 2.7177 1.9983 -0.7058 N.2 1 noname -0.2122 8 C5 0.5456 1.4119 0.2239 C.2 1 noname 0.0165 9 C6 2.4540 3.7731 3.8592 C.3 1 noname -0.0163 10 C7 2.8156 0.8286 -1.4378 C.2 1 noname 0.0231 11 C8 0.6643 0.2242 -0.5306 C.2 1 noname -0.0140 12 C9 2.9462 4.7458 4.9328 C.3 1 noname 0.0475 13 C10 1.7604 -0.1546 -1.3890 C.2 1 noname 0.0053 14 O2 3.8915 4.0918 5.7665 O.3 1 noname -0.3845 15 C11 1.7673 -1.4383 -2.1337 C.2 1 noname -0.0046 16 C12 4.3482 4.9946 6.7629 C.3 1 noname 0.0356 17 C13 0.6959 -2.4370 -2.0831 C.2 1 noname 0.0151 18 C14 2.9051 -1.7475 -2.9764 C.2 1 noname -0.0191 19 C15 -0.3967 -2.3271 -1.3804 C.1 1 noname -0.0193 20 C16 0.7611 -3.6496 -2.8221 C.2 1 noname 0.0208 21 C17 2.9262 -2.9667 -3.6921 C.2 1 noname -0.0090 22 C18 -1.3456 -2.0850 -0.6925 C.1 1 noname -0.0287 23 N3 1.8774 -3.8450 -3.5867 N.2 1 noname -0.2580 24 C19 -0.3118 -4.6382 -2.7672 C.3 1 noname 0.0382 25 C20 -2.3132 -1.7039 0.0745 C.2 1 noname -0.0258 26 C21 -3.4094 -0.9753 -0.4608 C.2 1 noname 0.0129 27 C22 -2.3265 -2.0669 1.4601 C.2 1 noname -0.0244 28 N4 -4.4700 -0.7143 0.3752 N.2 1 noname -0.2633 29 C23 -3.4369 -1.7850 2.3105 C.2 1 noname -0.0315 30 C24 -4.5198 -1.0997 1.7041 C.2 1 noname 0.0172 31 N5 -5.6108 -0.8200 2.4300 N.3 1 noname -0.1209 32 H1 1.9516 5.2695 2.4180 H 1 noname 0.0436 33 H2 0.5571 4.7123 3.5622 H 1 noname 0.0436 34 H3 -0.2923 2.6685 3.2920 H 1 noname 0.0399 35 H4 -1.0286 3.2358 1.7741 H 1 noname 0.0399 36 H5 0.0079 1.7888 1.7741 H 1 noname 0.0399 37 H6 -0.3183 1.6274 0.8526 H 1 noname 0.0647 38 H7 1.9191 2.9771 4.3772 H 1 noname 0.0303 39 H8 3.3137 3.5343 3.2331 H 1 noname 0.0303 40 H9 3.7102 0.6839 -2.0435 H 1 noname 0.0846 41 H10 -0.1727 -0.4684 -0.4416 H 1 noname 0.0630 42 H11 3.4986 5.5442 4.4374 H 1 noname 0.0566 43 H12 2.1041 4.9870 5.5815 H 1 noname 0.0566 44 H13 4.1395 4.5821 7.7501 H 1 noname 0.0529 45 H14 5.4220 5.1455 6.6518 H 1 noname 0.0529 46 H15 3.8337 5.9491 6.6518 H 1 noname 0.0529 47 H16 3.7468 -1.0615 -3.0721 H 1 noname 0.0645 48 H17 3.7645 -3.2339 -4.3355 H 1 noname 0.0839 49 H18 -0.5504 -4.8580 -1.7266 H 1 noname 0.0296 50 H19 -1.1961 -4.2428 -3.2670 H 1 noname 0.0296 51 H20 0.0100 -5.5518 -3.2670 H 1 noname 0.0296 52 H21 -3.4361 -0.6236 -1.4921 H 1 noname 0.0853 53 H22 -1.4603 -2.5760 1.8827 H 1 noname 0.0637 54 H23 -3.4568 -2.0758 3.3608 H 1 noname 0.0656 55 H24 -5.8048 0.1327 2.7035 H 1 noname 0.1257 56 H25 -6.2393 -1.5618 2.7035 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 19 22 3 23 20 23 2 24 20 24 1 25 21 23 1 26 22 25 1 27 25 26 2 28 25 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 30 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 16 44 1 47 16 45 1 48 16 46 1 49 18 47 1 50 21 48 1 51 24 49 1 52 24 50 1 53 24 51 1 54 26 52 1 55 27 53 1 56 29 54 1 57 31 55 1 58 31 56 1 @SUBSTRUCTURE 1 noname 1