@MOLECULE 91663263 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 0.1702 -1.4039 0.8677 O.3 1 noname -0.3747 2 O2 3.5206 2.1744 -0.8768 O.3 1 noname -0.2648 3 O3 3.4995 1.8357 -3.6161 O.3 1 noname -0.2652 4 N1 -4.5127 -0.4749 1.4911 N.3 1 noname -0.1247 5 N2 -2.6042 -0.6367 0.3373 N.2 1 noname -0.2665 6 C1 -4.6350 1.8164 1.4095 C.3 1 noname -0.0334 7 C2 -5.2605 0.5707 2.0579 C.3 1 noname 0.0043 8 C3 -4.1236 1.2697 0.0908 C.3 1 noname 0.0010 9 C4 -3.7015 -0.0108 0.5718 C.2 1 noname -0.0707 10 C5 -5.3868 -1.4186 0.9137 C.3 1 noname -0.0073 11 C6 -1.5503 -0.2256 -0.4725 C.3 1 noname 0.0709 12 C7 -0.2483 -1.0928 -0.4684 C.3 1 noname 0.1018 13 C8 0.7786 -0.3406 -1.2763 C.2 1 noname -0.0439 14 C9 1.7116 0.5742 -0.6496 C.2 1 noname -0.0093 15 C10 0.7938 -0.4997 -2.7190 C.2 1 noname -0.0504 16 C11 2.6460 1.3205 -1.4498 C.2 1 noname 0.0292 17 C12 2.6248 1.1352 -2.8633 C.2 1 noname 0.0263 18 C13 1.7228 0.2444 -3.5219 C.2 1 noname -0.0184 19 C14 1.3520 -2.1899 0.8225 C.3 1 noname 0.0365 20 C15 2.9354 3.4655 -0.7924 C.3 1 noname 0.0507 21 C16 4.6995 1.0909 -3.7636 C.3 1 noname 0.0507 22 C17 3.9266 4.4333 -0.1429 C.3 1 noname -0.0410 23 C18 5.6909 1.8847 -4.6167 C.3 1 noname -0.0410 24 H1 -5.4125 2.5562 1.2190 H 1 noname 0.0284 25 H2 -3.7998 2.1703 2.0140 H 1 noname 0.0284 26 H3 -6.3015 0.4831 1.7467 H 1 noname 0.0435 27 H4 -5.2609 0.5631 3.1479 H 1 noname 0.0435 28 H5 -4.9587 1.1420 -0.5979 H 1 noname 0.0343 29 H6 -3.3468 1.8465 -0.4113 H 1 noname 0.0343 30 H7 -4.8065 -2.2298 0.4739 H 1 noname 0.0398 31 H8 -6.0476 -1.8196 1.6822 H 1 noname 0.0398 32 H9 -5.9819 -0.9359 0.1385 H 1 noname 0.0398 33 H10 -1.9041 -0.1062 -1.4965 H 1 noname 0.0545 34 H11 -1.2911 0.7699 -0.1119 H 1 noname 0.0545 35 H12 -0.4898 -2.0644 -0.9120 H 1 noname 0.0674 36 H13 1.7059 0.6896 0.3638 H 1 noname 0.0654 37 H14 0.1407 -1.1439 -3.1649 H 1 noname 0.0627 38 H15 1.7383 0.1397 -4.5364 H 1 noname 0.0651 39 H16 1.6701 -2.4263 1.8379 H 1 noname 0.0529 40 H17 1.1533 -3.1139 0.2796 H 1 noname 0.0529 41 H18 2.1398 -1.6327 0.3154 H 1 noname 0.0529 42 H19 2.0289 3.4148 -0.1893 H 1 noname 0.0569 43 H20 2.6866 3.8177 -1.7934 H 1 noname 0.0569 44 H21 4.4799 0.1410 -4.2511 H 1 noname 0.0569 45 H22 5.1338 0.9034 -2.7816 H 1 noname 0.0569 46 H23 3.4774 5.4243 -0.0781 H 1 noname 0.0254 47 H24 4.1755 4.0810 0.8582 H 1 noname 0.0254 48 H25 4.8331 4.4840 -0.7460 H 1 noname 0.0254 49 H26 6.6120 1.3130 -4.7299 H 1 noname 0.0254 50 H27 5.2566 2.0722 -5.5987 H 1 noname 0.0254 51 H28 5.9105 2.8346 -4.1292 H 1 noname 0.0254 @BOND 1 1 12 1 2 1 19 1 3 2 16 1 4 2 20 1 5 3 17 1 6 3 21 1 7 4 7 1 8 4 9 1 9 4 10 1 10 5 9 2 11 5 11 1 12 6 7 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 9 1 19 8 28 1 20 8 29 1 21 10 30 1 22 10 31 1 23 10 32 1 24 11 12 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 35 1 29 13 14 2 30 13 15 1 31 14 16 1 32 14 36 1 33 15 18 2 34 15 37 1 35 16 17 2 36 17 18 1 37 18 38 1 38 19 39 1 39 19 40 1 40 19 41 1 41 20 22 1 42 20 42 1 43 20 43 1 44 21 23 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 23 51 1 @SUBSTRUCTURE 1 noname 1