@MOLECULE 50430374 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.5889 -0.9106 -0.9588 O.2 1 noname -0.2888 2 C1 0.2321 0.2684 -0.7465 C.2 1 noname 0.0504 3 N1 1.1405 1.2557 -0.5165 N.3 1 noname 0.0396 4 C2 -1.1247 0.6338 -0.7345 C.2 1 noname 0.0332 5 C3 0.7900 2.5590 -0.2686 C.2 1 noname -0.0129 6 C4 -1.4654 2.0224 -0.5414 C.2 1 noname 0.0443 7 C5 -2.1649 -0.3330 -0.8140 C.2 1 noname 0.0134 8 N2 -0.5112 2.9467 -0.3166 N.2 1 noname -0.2212 9 C6 1.8392 3.5311 0.0842 C.3 1 noname 0.0326 10 C7 -2.7874 2.5153 -0.5381 C.2 1 noname -0.0005 11 C8 -3.5058 0.1190 -0.6203 C.2 1 noname -0.0211 12 C9 1.5924 4.9456 -0.4492 C.3 1 noname 0.0267 13 C10 2.0410 3.7718 1.5843 C.3 1 noname 0.0053 14 C11 -3.7909 1.5285 -0.5990 C.2 1 noname -0.0129 15 C12 -4.5767 -0.7891 -0.2415 C.2 1 noname 0.0099 16 C13 1.7679 5.0310 -1.9165 C.2 1 noname -0.0546 17 C14 2.4355 5.8553 0.4696 C.3 1 noname 0.0028 18 N3 2.8357 5.0166 1.6303 N.3 1 noname -0.3153 19 C15 -5.9605 -0.5649 -0.2239 C.2 1 noname 0.0275 20 C16 -4.4547 -2.0103 0.4370 C.2 1 noname -0.0740 21 C17 0.6232 5.3577 -2.7148 C.2 1 noname -0.0605 22 C18 3.0383 4.7587 -2.5303 C.2 1 noname -0.0605 23 N4 -6.5516 -1.5562 0.4405 N.2 1 noname -0.2990 24 N5 -5.6663 -2.4072 0.8361 N.3 1 noname -0.0307 25 C19 0.7419 5.4447 -4.1421 C.2 1 noname -0.0620 26 C20 3.1845 4.8363 -3.9425 C.2 1 noname -0.0620 27 C21 2.0302 5.1878 -4.7301 C.2 1 noname -0.0663 28 H1 2.1200 1.0097 -0.5306 H 1 noname 0.1386 29 H2 -1.9428 -1.3809 -1.0157 H 1 noname 0.0638 30 H3 2.6741 3.0100 -0.3844 H 1 noname 0.0399 31 H4 -3.0165 3.5799 -0.4919 H 1 noname 0.0645 32 H5 0.5578 5.2885 -0.4367 H 1 noname 0.0373 33 H6 1.0718 3.9853 2.0351 H 1 noname 0.0435 34 H7 2.6634 2.9712 1.9839 H 1 noname 0.0435 35 H8 -4.8262 1.8680 -0.6308 H 1 noname 0.0629 36 H9 3.3505 6.1172 -0.0616 H 1 noname 0.0434 37 H10 1.7858 6.6406 0.8560 H 1 noname 0.0434 38 H11 3.5268 5.2516 2.3283 H 1 noname 0.1222 39 H12 -6.5042 0.2691 -0.6676 H 1 noname 0.0863 40 H13 -3.5419 -2.5746 0.6282 H 1 noname 0.0813 41 H14 -0.3388 5.5401 -2.2359 H 1 noname 0.0625 42 H15 3.8996 4.4905 -1.9185 H 1 noname 0.0625 43 H16 -5.8838 -3.2391 1.3659 H 1 noname 0.1747 44 H17 -0.1194 5.6981 -4.7603 H 1 noname 0.0622 45 H18 4.1498 4.6331 -4.4062 H 1 noname 0.0622 46 H19 2.1356 5.2622 -5.8124 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 9 5 1 9 6 10 1 10 6 8 1 11 7 11 2 12 12 9 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 12 17 1 19 13 18 1 20 15 19 1 21 15 20 2 22 16 21 2 23 16 22 1 24 17 18 1 25 19 23 2 26 20 24 1 27 21 25 1 28 22 26 2 29 23 24 1 30 25 27 2 31 26 27 1 32 3 28 1 33 7 29 1 34 9 30 1 35 10 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 21 41 1 46 22 42 1 47 24 43 1 48 25 44 1 49 26 45 1 50 27 46 1 @SUBSTRUCTURE 1 noname 1