@MOLECULE DB01640 54 57 1 SMALL USER_CHARGES @ATOM 1 I1 0.0548 8.6506 0.9176 I 1 noname -0.0442 2 C1 1.4007 7.9042 2.2718 C.2 1 noname -0.0240 3 C2 2.1739 6.7963 1.9448 C.2 1 noname -0.0311 4 C3 1.5401 8.5059 3.5170 C.2 1 noname -0.0367 5 C4 3.0865 6.2902 2.8630 C.2 1 noname -0.0451 6 C5 2.4527 7.9998 4.4352 C.2 1 noname -0.0524 7 C6 3.2259 6.8919 4.1082 C.2 1 noname -0.0533 8 C7 3.8987 5.1266 2.5195 C.3 1 noname 0.0022 9 C8 3.6330 4.0698 3.4455 C.2 1 noname 0.0383 10 C9 2.6372 3.2005 3.1421 C.2 1 noname -0.0700 11 C10 4.4548 4.0015 4.6549 C.2 1 noname 0.1058 12 N1 2.0623 3.3308 1.9326 N.3 1 noname -0.0369 13 C11 2.2706 2.1330 4.1015 C.3 1 noname -0.0167 14 O1 4.9793 5.0107 5.1736 O.2 1 noname -0.2974 15 C12 4.6233 2.5616 5.2457 C.3 1 noname 0.0108 16 C13 1.1500 2.4647 1.4133 C.2 1 noname -0.0190 17 C14 3.5199 1.5329 4.8194 C.3 1 noname -0.0410 18 C15 1.5819 1.1937 0.8982 C.2 1 noname -0.0521 19 C16 -0.2136 2.8305 1.5951 C.2 1 noname -0.0521 20 C17 0.5773 0.2424 0.6193 C.2 1 noname -0.0326 21 C18 -1.1944 1.8538 1.2995 C.2 1 noname -0.0326 22 C19 -0.8226 0.5328 0.8187 C.2 1 noname -0.0557 23 C20 -1.8076 -0.4659 0.5168 C.2 1 noname 0.0443 24 N2 -3.0234 -0.1372 0.8413 N.2 1 noname -0.1603 25 C21 -1.6473 -1.8323 -0.1415 C.3 1 noname 0.0084 26 N3 -4.0828 -0.7368 0.5808 N.2 1 noname -0.1408 27 C22 -2.9563 -2.3249 -0.8355 C.3 1 noname 0.0219 28 C23 -0.5978 -2.0452 -1.2539 C.3 1 noname -0.0564 29 C24 -4.1368 -1.7525 -0.2120 C.2 1 noname 0.0693 30 O2 -5.3131 -2.2942 -0.4674 O.3 1 noname -0.2536 31 H1 2.0646 6.3245 0.9683 H 1 noname 0.0636 32 H2 0.9338 9.3747 3.7735 H 1 noname 0.0633 33 H3 2.5621 8.4717 5.4117 H 1 noname 0.0623 34 H4 3.9416 6.4951 4.8282 H 1 noname 0.0625 35 H5 3.5598 4.7748 1.5451 H 1 noname 0.0367 36 H6 4.9415 5.4086 2.6647 H 1 noname 0.0367 37 H7 2.3331 4.1307 1.3786 H 1 noname 0.1338 38 H8 1.6683 2.6273 4.8637 H 1 noname 0.0326 39 H9 1.8363 1.3388 3.4942 H 1 noname 0.0326 40 H10 5.5552 2.1816 4.8269 H 1 noname 0.0350 41 H11 4.5169 2.6746 6.3246 H 1 noname 0.0350 42 H12 3.1415 1.1097 5.7499 H 1 noname 0.0275 43 H13 3.9941 0.8872 4.0802 H 1 noname 0.0275 44 H14 2.6324 0.9600 0.7254 H 1 noname 0.0639 45 H15 -0.4963 3.8223 1.9479 H 1 noname 0.0639 46 H16 0.8878 -0.7326 0.2438 H 1 noname 0.0630 47 H17 -2.2415 2.1204 1.4428 H 1 noname 0.0630 48 H18 -1.3182 -2.3507 0.7590 H 1 noname 0.0371 49 H19 -2.9572 -1.9349 -1.8534 H 1 noname 0.0361 50 H20 -3.0379 -3.3980 -0.6629 H 1 noname 0.0361 51 H21 -0.4481 -3.1131 -1.4126 H 1 noname 0.0237 52 H22 -0.9496 -1.5864 -2.1779 H 1 noname 0.0237 53 H23 0.3451 -1.5864 -0.9564 H 1 noname 0.0237 54 H24 -5.7573 -2.4988 0.3587 H 1 noname 0.2196 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 15 17 1 19 16 18 2 20 16 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 1 30 25 28 1 31 26 29 2 32 27 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 30 54 1 @SUBSTRUCTURE 1 noname 1