@MOLECULE 172240 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.2097 4.4995 0.3337 O.2 1 noname -0.2844 2 C1 1.6236 3.4979 0.7981 C.2 1 noname 0.0422 3 N1 0.9819 3.5813 1.9715 N.3 1 noname -0.0600 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 0.0186 6 C4 -0.1468 2.7727 2.2168 C.3 1 noname -0.0053 7 N2 2.7177 1.9983 -0.7058 N.2 1 noname -0.2121 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 0.0109 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 N3 2.9243 4.7026 4.8851 N.3 1 noname -0.3080 13 C9 1.7604 -0.1546 -1.3890 C.2 1 noname 0.0053 14 C10 3.8976 4.0293 5.7435 C.3 1 noname -0.0136 15 C11 3.5545 5.8563 4.2454 C.3 1 noname -0.0136 16 C12 1.7673 -1.4383 -2.1337 C.2 1 noname -0.0046 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 N4 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 N5 -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 N6 -5.6108 -0.8200 2.4300 N.3 1 noname -0.1209 32 H1 1.9516 5.2695 2.4180 H 1 noname 0.0449 33 H2 0.5571 4.7123 3.5622 H 1 noname 0.0449 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 1.9296 2.9792 4.3911 H 1 noname 0.0443 39 H8 3.3242 3.5364 3.2469 H 1 noname 0.0443 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 3.6432 4.2052 6.7887 H 1 noname 0.0394 43 H12 3.8812 2.9584 5.5409 H 1 noname 0.0394 44 H13 4.8939 4.4222 5.5409 H 1 noname 0.0394 45 H14 3.9267 6.5376 5.0105 H 1 noname 0.0394 46 H15 4.3844 5.5190 3.6244 H 1 noname 0.0394 47 H16 2.8223 6.3724 3.6244 H 1 noname 0.0394 48 H17 3.7468 -1.0615 -3.0721 H 1 noname 0.0645 49 H18 3.7645 -3.2339 -4.3355 H 1 noname 0.0839 50 H19 -0.5504 -4.8580 -1.7266 H 1 noname 0.0296 51 H20 -1.1961 -4.2428 -3.2670 H 1 noname 0.0296 52 H21 0.0100 -5.5518 -3.2670 H 1 noname 0.0296 53 H22 -3.4361 -0.6236 -1.4921 H 1 noname 0.0853 54 H23 -1.4603 -2.5760 1.8827 H 1 noname 0.0637 55 H24 -3.4568 -2.0758 3.3608 H 1 noname 0.0656 56 H25 -5.8048 0.1327 2.7035 H 1 noname 0.1257 57 H26 -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 12 15 1 16 13 16 1 17 16 17 2 18 16 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 14 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 15 47 1 50 18 48 1 51 21 49 1 52 24 50 1 53 24 51 1 54 24 52 1 55 26 53 1 56 27 54 1 57 29 55 1 58 31 56 1 59 31 57 1 @SUBSTRUCTURE 1 noname 1