@MOLECULE 172256 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.2097 4.4995 0.3337 O.2 1 noname -0.2843 2 C1 1.6236 3.4979 0.7981 C.2 1 noname 0.0424 3 N1 0.9819 3.5813 1.9715 N.3 1 noname -0.0592 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 0.0294 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 0.0595 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 O2 2.9108 4.6759 4.8556 O.3 1 noname -0.3832 13 C9 1.7604 -0.1546 -1.3890 C.2 1 noname 0.0054 14 C10 3.8561 4.0219 5.6894 C.3 1 noname 0.0356 15 C11 1.7673 -1.4383 -2.1337 C.2 1 noname -0.0046 16 C12 0.6959 -2.4370 -2.0831 C.2 1 noname 0.0151 17 C13 2.9051 -1.7475 -2.9764 C.2 1 noname -0.0191 18 C14 -0.3967 -2.3271 -1.3804 C.1 1 noname -0.0193 19 C15 0.7611 -3.6496 -2.8221 C.2 1 noname 0.0208 20 C16 2.9262 -2.9667 -3.6921 C.2 1 noname -0.0090 21 C17 -1.3456 -2.0850 -0.6925 C.1 1 noname -0.0287 22 N3 1.8774 -3.8450 -3.5867 N.2 1 noname -0.2580 23 C18 -0.3118 -4.6382 -2.7672 C.3 1 noname 0.0382 24 C19 -2.3132 -1.7039 0.0745 C.2 1 noname -0.0258 25 C20 -3.4094 -0.9753 -0.4608 C.2 1 noname 0.0129 26 C21 -2.3265 -2.0669 1.4601 C.2 1 noname -0.0244 27 N4 -4.4700 -0.7143 0.3752 N.2 1 noname -0.2633 28 C22 -3.4369 -1.7850 2.3105 C.2 1 noname -0.0315 29 C23 -4.5198 -1.0997 1.7041 C.2 1 noname 0.0172 30 N5 -5.6108 -0.8200 2.4300 N.3 1 noname -0.1209 31 H1 1.9516 5.2695 2.4180 H 1 noname 0.0459 32 H2 0.5571 4.7123 3.5622 H 1 noname 0.0459 33 H3 -0.2923 2.6685 3.2920 H 1 noname 0.0399 34 H4 -1.0286 3.2358 1.7741 H 1 noname 0.0399 35 H5 0.0079 1.7888 1.7741 H 1 noname 0.0399 36 H6 -0.3183 1.6274 0.8526 H 1 noname 0.0647 37 H7 1.9363 2.9809 4.3999 H 1 noname 0.0579 38 H8 3.3308 3.5381 3.2558 H 1 noname 0.0579 39 H9 3.7102 0.6839 -2.0435 H 1 noname 0.0846 40 H10 -0.1727 -0.4684 -0.4416 H 1 noname 0.0630 41 H11 3.6018 4.1978 6.7346 H 1 noname 0.0529 42 H12 3.8397 2.9510 5.4867 H 1 noname 0.0529 43 H13 4.8524 4.4148 5.4867 H 1 noname 0.0529 44 H14 3.7468 -1.0615 -3.0721 H 1 noname 0.0645 45 H15 3.7645 -3.2339 -4.3355 H 1 noname 0.0839 46 H16 -0.5504 -4.8580 -1.7266 H 1 noname 0.0296 47 H17 -1.1961 -4.2428 -3.2670 H 1 noname 0.0296 48 H18 0.0100 -5.5518 -3.2670 H 1 noname 0.0296 49 H19 -3.4361 -0.6236 -1.4921 H 1 noname 0.0853 50 H20 -1.4603 -2.5760 1.8827 H 1 noname 0.0637 51 H21 -3.4568 -2.0758 3.3608 H 1 noname 0.0656 52 H22 -5.8048 0.1327 2.7035 H 1 noname 0.1257 53 H23 -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 15 16 2 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 18 21 3 22 19 22 2 23 19 23 1 24 20 22 1 25 21 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 6 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 14 41 1 44 14 42 1 45 14 43 1 46 17 44 1 47 20 45 1 48 23 46 1 49 23 47 1 50 23 48 1 51 25 49 1 52 26 50 1 53 28 51 1 54 30 52 1 55 30 53 1 @SUBSTRUCTURE 1 noname 1