@MOLECULE 50394855 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.8095 -6.6909 -4.0403 O.3 1 noname -0.2487 2 C1 1.7945 -5.3740 -3.7438 C.2 1 noname 0.0326 3 C2 0.6639 -7.3153 -3.4798 C.3 1 noname 0.0440 4 N1 2.4003 -4.9332 -2.5866 N.2 1 noname -0.2277 5 C3 1.1540 -4.4653 -4.6308 C.2 1 noname 0.0028 6 C4 2.4353 -3.6041 -2.2006 C.2 1 noname 0.0077 7 C5 1.1924 -3.1030 -4.2308 C.2 1 noname -0.0265 8 C6 1.8135 -2.6274 -3.0387 C.2 1 noname -0.0101 9 N2 1.8711 -1.3218 -2.6203 N.3 1 noname 0.0131 10 C7 1.5520 0.0056 -2.8491 C.2 1 noname 0.0633 11 N3 2.0924 0.6224 -1.7519 N.2 1 noname -0.2456 12 C8 0.8587 0.8070 -3.8521 C.2 1 noname 0.0130 13 C9 2.0245 1.9526 -1.4943 C.2 1 noname 0.0174 14 C10 0.2014 0.4574 -5.0771 C.2 1 noname 0.0827 15 C11 0.8160 2.2108 -3.5678 C.2 1 noname 0.0031 16 C12 1.3659 2.7808 -2.4260 C.2 1 noname -0.0294 17 N4 -0.3954 1.4199 -5.8742 N.2 1 noname -0.2172 18 N5 0.1297 -0.8326 -5.5160 N.2 1 noname -0.2386 19 C13 1.3124 4.2280 -2.2199 C.3 1 noname 0.0249 20 C14 -1.0262 1.1260 -7.0386 C.2 1 noname 0.0964 21 C15 -0.4939 -1.1715 -6.6790 C.2 1 noname 0.0686 22 N6 2.4602 4.9000 -2.8613 N.3 1 noname -0.2989 23 N7 -1.0626 -0.1799 -7.4214 N.2 1 noname -0.2274 24 N8 -1.5922 2.0850 -7.7840 N.3 1 noname -0.0771 25 C16 -0.5516 -2.5624 -7.1192 C.3 1 noname 0.0696 26 C17 2.3574 6.3423 -2.6524 C.3 1 noname -0.0014 27 C18 3.7688 4.5698 -2.3040 C.3 1 noname -0.0014 28 C19 3.6525 6.8695 -3.2334 C.3 1 noname -0.0392 29 C20 4.5846 5.7251 -2.8703 C.3 1 noname -0.0392 30 H1 0.7269 -7.2810 -2.3922 H 1 noname 0.0535 31 H2 -0.2333 -6.7907 -3.8085 H 1 noname 0.0535 32 H3 0.6186 -8.3536 -3.8085 H 1 noname 0.0535 33 H4 0.6685 -4.7898 -5.5512 H 1 noname 0.0667 34 H5 2.9348 -3.3360 -1.2697 H 1 noname 0.0857 35 H6 0.7128 -2.3729 -4.8828 H 1 noname 0.0641 36 H7 2.3790 -1.3512 -1.7477 H 1 noname 0.1358 37 H8 2.4780 2.3381 -0.5811 H 1 noname 0.0843 38 H9 0.3320 2.8915 -4.2681 H 1 noname 0.0635 39 H10 0.4187 4.5770 -2.7372 H 1 noname 0.0481 40 H11 1.4184 4.3874 -1.1469 H 1 noname 0.0481 41 H12 -1.0522 2.8910 -8.0649 H 1 noname 0.1273 42 H13 -2.5588 2.0018 -8.0649 H 1 noname 0.1273 43 H14 -0.5788 -3.2180 -6.2488 H 1 noname 0.0312 44 H15 -1.4488 -2.7169 -7.7186 H 1 noname 0.0312 45 H16 0.3297 -2.7906 -7.7186 H 1 noname 0.0312 46 H17 1.5296 6.7046 -3.2620 H 1 noname 0.0430 47 H18 2.3607 6.5198 -1.5770 H 1 noname 0.0430 48 H19 3.7116 4.6641 -1.2196 H 1 noname 0.0430 49 H20 4.1049 3.6350 -2.7527 H 1 noname 0.0430 50 H21 3.5567 6.9146 -4.3182 H 1 noname 0.0280 51 H22 3.9508 7.7569 -2.6752 H 1 noname 0.0280 52 H23 5.2247 6.0845 -2.0645 H 1 noname 0.0280 53 H24 5.0272 5.3724 -3.8018 H 1 noname 0.0280 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 13 37 1 41 15 38 1 42 19 39 1 43 19 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1