@MOLECULE 50314330 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.9435 -1.4476 0.0737 O.2 1 noname -0.2798 2 C1 1.3422 -0.3696 -0.1237 C.2 1 noname 0.1088 3 C2 0.2285 0.2474 0.5637 C.2 1 noname 0.0418 4 C3 1.5326 0.6658 -1.1120 C.2 1 noname 0.0594 5 C4 -0.4624 -0.1966 1.7240 C.2 1 noname 0.0300 6 C5 -0.1409 1.4209 -0.1224 C.2 1 noname 0.0504 7 O2 0.6515 1.6761 -1.1679 O.3 1 noname -0.1832 8 C6 2.6208 0.6528 -1.8966 C.2 1 noname 0.0298 9 N1 -0.0910 -1.2983 2.3904 N.3 1 noname -0.1275 10 C7 -1.5745 0.5972 2.1397 C.2 1 noname -0.0296 11 C8 -1.2477 2.2174 0.2752 C.2 1 noname -0.0117 12 C9 3.0894 1.6778 -2.6948 C.2 1 noname -0.0129 13 C10 -1.0060 -2.0247 3.0466 C.2 1 noname 0.0382 14 C11 -1.9635 1.7750 1.4253 C.2 1 noname -0.0239 15 C12 4.1740 1.5910 -3.5617 C.2 1 noname 0.0002 16 C13 2.7069 3.0270 -2.7327 C.2 1 noname -0.0965 17 O3 -0.6595 -3.0524 3.6683 O.2 1 noname -0.2748 18 N2 -2.2923 -1.6495 3.0365 N.3 1 noname -0.0607 19 C14 5.0243 0.5211 -3.9529 C.2 1 noname -0.0120 20 C15 4.4230 2.8905 -4.0233 C.2 1 noname 0.0709 21 N3 3.5039 3.7329 -3.5561 N.3 1 noname -0.0294 22 C16 -3.2551 -2.4139 3.7271 C.3 1 noname -0.0076 23 C17 4.7816 -0.7752 -3.5137 C.2 1 noname -0.0399 24 C18 6.1307 0.8055 -4.8048 C.2 1 noname -0.0445 25 N4 5.5167 3.1571 -4.7953 N.2 1 noname -0.2552 26 C19 3.3877 5.1037 -3.8652 C.3 1 noname -0.0603 27 C20 5.6224 -1.8105 -3.9052 C.2 1 noname -0.0448 28 C21 3.6980 -1.0362 -2.6831 C.2 1 noname -0.0448 29 C22 6.3649 2.1572 -5.2131 C.2 1 noname -0.0035 30 C23 5.3797 -3.1068 -3.4660 C.2 1 noname -0.0569 31 C24 3.4553 -2.3325 -2.2439 C.2 1 noname -0.0569 32 C25 4.2962 -3.3678 -2.6354 C.2 1 noname -0.0579 33 H1 3.1794 -0.2831 -1.8844 H 1 noname 0.0658 34 H2 0.8786 -1.5811 2.3980 H 1 noname 0.1385 35 H3 -2.1393 0.2973 3.0224 H 1 noname 0.0639 36 H4 -1.5315 3.1168 -0.2711 H 1 noname 0.0650 37 H5 -2.8256 2.3488 1.7653 H 1 noname 0.0624 38 H6 1.8807 3.4776 -2.1826 H 1 noname 0.0798 39 H7 -2.5298 -0.8133 2.5223 H 1 noname 0.1320 40 H8 -3.1090 -2.2980 4.8010 H 1 noname 0.0397 41 H9 -4.2537 -2.0704 3.4570 H 1 noname 0.0397 42 H10 -3.1469 -3.4644 3.4570 H 1 noname 0.0397 43 H11 6.7874 0.0021 -5.1386 H 1 noname 0.0645 44 H12 3.3388 5.6813 -2.9421 H 1 noname 0.0436 45 H13 4.2541 5.4199 -4.4461 H 1 noname 0.0436 46 H14 2.4805 5.2695 -4.4461 H 1 noname 0.0436 47 H15 6.4721 -1.6059 -4.5565 H 1 noname 0.0629 48 H16 3.0387 -0.2244 -2.3761 H 1 noname 0.0629 49 H17 7.2038 2.4297 -5.8535 H 1 noname 0.0840 50 H18 6.0391 -3.9186 -3.7730 H 1 noname 0.0622 51 H19 2.6057 -2.5371 -1.5926 H 1 noname 0.0622 52 H20 4.1059 -4.3843 -2.2910 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 9 13 1 14 10 14 2 15 11 14 1 16 12 15 1 17 12 16 2 18 13 17 2 19 13 18 1 20 15 19 2 21 15 20 1 22 16 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 2 27 20 21 1 28 21 26 1 29 23 27 2 30 23 28 1 31 24 29 2 32 25 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 8 33 1 38 9 34 1 39 10 35 1 40 11 36 1 41 14 37 1 42 16 38 1 43 18 39 1 44 22 40 1 45 22 41 1 46 22 42 1 47 24 43 1 48 26 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 28 48 1 53 29 49 1 54 30 50 1 55 31 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1