@MOLECULE DB07068 65 65 1 SMALL USER_CHARGES @ATOM 1 S1 -2.4349 1.0022 -0.6525 S 1 noname -0.0481 2 O1 -2.8060 2.4153 -0.0251 O.2 1 noname -0.1602 3 O2 -3.5395 -0.0658 -0.2434 O.2 1 noname -0.1602 4 O3 -2.3732 1.1321 -2.3363 O.3 1 noname -0.1403 5 N1 -0.9371 0.5084 -0.0736 N.3 1 noname 0.0999 6 C1 -0.5054 -0.5397 -0.7883 C.2 1 noname -0.0220 7 C2 -0.8258 -1.8321 -0.3896 C.2 1 noname -0.0409 8 C3 0.2627 -0.3344 -1.9285 C.2 1 noname -0.0409 9 C4 -0.3780 -2.9193 -1.1309 C.2 1 noname -0.0536 10 C5 0.7105 -1.4215 -2.6698 C.2 1 noname -0.0536 11 C6 0.3902 -2.7140 -2.2711 C.2 1 noname -0.0638 12 C7 0.8605 -3.8559 -3.0498 C.3 1 noname -0.0032 13 C8 -0.1750 -4.2040 -4.1210 C.3 1 noname 0.1468 14 C9 0.2953 -5.3459 -4.8997 C.2 1 noname 0.1484 15 C10 -0.3653 -3.0575 -5.0047 C.2 1 noname 0.1484 16 C11 -1.5040 -4.5569 -3.4501 C.3 1 noname -0.0151 17 O4 0.5230 -6.4370 -4.3339 O.2 1 noname -0.2484 18 O5 0.4843 -5.2234 -6.2308 O.3 1 noname -0.2028 19 O6 0.6005 -2.6024 -5.6549 O.2 1 noname -0.2484 20 O7 -1.5843 -2.4888 -5.1197 O.3 1 noname -0.2028 21 C12 -2.5395 -4.9049 -4.5213 C.3 1 noname 0.0065 22 C13 0.9418 -6.3340 -6.9882 C.3 1 noname 0.0536 23 C14 -1.7693 -1.3738 -5.9792 C.3 1 noname 0.0536 24 N2 -3.7643 -5.2301 -3.9030 N.3 1 noname -0.0380 25 C15 1.0710 -5.9303 -8.4583 C.3 1 noname -0.0409 26 C16 -3.2312 -0.9257 -5.9256 C.3 1 noname -0.0409 27 C17 -4.8229 -5.5700 -4.6508 C.2 1 noname 0.0484 28 O8 -5.9087 -5.8583 -4.1027 O.2 1 noname -0.2530 29 O9 -4.7168 -5.6011 -5.9963 O.3 1 noname -0.1971 30 C18 -5.8387 -5.9614 -6.7888 C.3 1 noname 0.0710 31 C19 -5.4527 -5.9178 -8.2687 C.3 1 noname -0.0357 32 C20 -6.9821 -4.9781 -6.5309 C.3 1 noname -0.0357 33 C21 -6.2899 -7.3762 -6.4209 C.3 1 noname -0.0357 34 H1 -2.3590 0.2543 -2.7247 H 1 noname 0.2398 35 H2 -0.3272 0.8255 0.6664 H 1 noname 0.1525 36 H3 -1.4281 -1.9931 0.5045 H 1 noname 0.0639 37 H4 0.5139 0.6792 -2.2411 H 1 noname 0.0639 38 H5 -0.6292 -3.9328 -0.8182 H 1 noname 0.0626 39 H6 1.3129 -1.2605 -3.5639 H 1 noname 0.0626 40 H7 1.7624 -3.5192 -3.5609 H 1 noname 0.0332 41 H8 0.9089 -4.6937 -2.3541 H 1 noname 0.0332 42 H9 -1.3330 -5.4644 -2.8711 H 1 noname 0.0296 43 H10 -1.8561 -3.6523 -2.9542 H 1 noname 0.0296 44 H11 -2.7404 -4.0062 -5.1044 H 1 noname 0.0434 45 H12 -2.2173 -5.8183 -5.0213 H 1 noname 0.0434 46 H13 1.9400 -6.5531 -6.6092 H 1 noname 0.0570 47 H14 0.1533 -7.0827 -6.9116 H 1 noname 0.0570 48 H15 -1.1563 -0.5770 -5.5579 H 1 noname 0.0570 49 H16 -1.5663 -1.7443 -6.9840 H 1 noname 0.0570 50 H17 -3.8862 -5.2193 -2.9004 H 1 noname 0.1334 51 H18 1.1254 -6.8257 -9.0775 H 1 noname 0.0254 52 H19 0.2032 -5.3388 -8.7503 H 1 noname 0.0254 53 H20 1.9764 -5.3388 -8.5944 H 1 noname 0.0254 54 H21 -3.5440 -0.8298 -4.8859 H 1 noname 0.0254 55 H22 -3.3348 0.0369 -6.4265 H 1 noname 0.0254 56 H23 -3.8564 -1.6649 -6.4265 H 1 noname 0.0254 57 H24 -5.3537 -6.9348 -8.6484 H 1 noname 0.0259 58 H25 -6.2259 -5.3939 -8.8306 H 1 noname 0.0259 59 H26 -4.5036 -5.3939 -8.3814 H 1 noname 0.0259 60 H27 -7.1223 -4.8576 -5.4567 H 1 noname 0.0259 61 H28 -6.7391 -4.0133 -6.9761 H 1 noname 0.0259 62 H29 -7.8996 -5.3629 -6.9761 H 1 noname 0.0259 63 H30 -6.3219 -7.4767 -5.3360 H 1 noname 0.0259 64 H31 -7.2825 -7.5596 -6.8322 H 1 noname 0.0259 65 H32 -5.5867 -8.1004 -6.8322 H 1 noname 0.0259 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 18 22 1 23 20 23 1 24 21 24 1 25 22 25 1 26 23 26 1 27 24 27 1 28 27 28 2 29 27 29 1 30 29 30 1 31 30 31 1 32 30 32 1 33 30 33 1 34 4 34 1 35 5 35 1 36 7 36 1 37 8 37 1 38 9 38 1 39 10 39 1 40 12 40 1 41 12 41 1 42 16 42 1 43 16 43 1 44 21 44 1 45 21 45 1 46 22 46 1 47 22 47 1 48 23 48 1 49 23 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 57 31 57 1 58 31 58 1 59 31 59 1 60 32 60 1 61 32 61 1 62 32 62 1 63 33 63 1 64 33 64 1 65 33 65 1 @SUBSTRUCTURE 1 noname 1