@MOLECULE 68185467 52 55 1 SMALL USER_CHARGES @ATOM 1 I1 0.2220 4.6207 0.1233 I 1 noname -0.0429 2 S1 3.4400 1.7965 -0.2614 S.3 1 noname -0.0618 3 O1 5.9462 6.2915 -0.5695 O.3 1 noname -0.2440 4 O2 4.0495 7.7060 -0.3248 O.3 1 noname -0.2436 5 N1 3.7000 -3.0112 1.0366 N.3 1 noname -0.3146 6 N2 1.5279 -0.2858 -0.1352 N.3 1 noname 0.0365 7 N3 0.8433 1.8264 0.0004 N.2 1 noname -0.1963 8 N4 -0.7723 -1.2968 0.0125 N.2 1 noname -0.2456 9 N5 -2.4426 0.3868 0.1774 N.2 1 noname -0.2566 10 N6 -1.9366 2.7023 0.2072 N.3 1 noname -0.1028 11 C1 5.0375 -4.6558 2.2515 C.3 1 noname -0.0257 12 C2 4.1077 -3.4467 2.3714 C.3 1 noname 0.0001 13 C3 5.4642 -5.1115 3.6483 C.3 1 noname -0.0590 14 C4 4.3022 -5.7966 1.5453 C.3 1 noname -0.0590 15 C5 6.2760 -4.2684 1.4409 C.3 1 noname -0.0590 16 C6 2.8115 -1.8558 1.1512 C.3 1 noname 0.0115 17 C7 2.3848 -1.4001 -0.2457 C.3 1 noname -0.0272 18 C8 0.1730 -0.3009 -0.0256 C.2 1 noname 0.1197 19 C9 1.8873 1.0301 -0.1162 C.2 1 noname -0.0051 20 C10 -0.2049 1.0499 0.0458 C.2 1 noname 0.0249 21 C11 -1.5500 1.4208 0.1461 C.2 1 noname 0.0749 22 C12 3.3572 3.5925 -0.2674 C.2 1 noname 0.0006 23 C13 4.6840 4.1168 -0.4307 C.2 1 noname 0.0197 24 C14 4.8369 5.5341 -0.4415 C.2 1 noname 0.0426 25 C15 -2.1020 -0.9452 0.1187 C.2 1 noname 0.0520 26 C16 3.7539 6.3990 -0.3033 C.2 1 noname 0.0462 27 C17 2.2638 4.5607 -0.1327 C.2 1 noname 0.0046 28 C18 2.4491 5.9509 -0.1493 C.2 1 noname 0.0150 29 C19 5.4665 7.6562 -0.4960 C.3 1 noname 0.1587 30 H1 3.2254 -3.7227 2.9488 H 1 noname 0.0433 31 H2 4.6316 -2.6339 2.8745 H 1 noname 0.0433 32 H3 6.9384 -5.1298 1.3555 H 1 noname 0.0236 33 H4 6.1266 -5.9729 3.5629 H 1 noname 0.0236 34 H5 4.5819 -5.3875 4.2258 H 1 noname 0.0236 35 H6 5.9881 -4.2988 4.1514 H 1 noname 0.0236 36 H7 4.9646 -6.6580 1.4599 H 1 noname 0.0236 37 H8 3.4199 -6.0726 2.1228 H 1 noname 0.0236 38 H9 3.9982 -5.4720 0.5502 H 1 noname 0.0236 39 H10 5.9720 -3.9437 0.4458 H 1 noname 0.0236 40 H11 6.7999 -3.4556 1.9440 H 1 noname 0.0236 41 H12 4.5272 -2.7524 0.4952 H 1 noname 0.1223 42 H13 1.9292 -2.1318 1.7286 H 1 noname 0.0444 43 H14 3.3354 -1.0431 1.6543 H 1 noname 0.0444 44 H15 1.8609 -2.2129 -0.7488 H 1 noname 0.0487 45 H16 3.2671 -1.1241 -0.8231 H 1 noname 0.0487 46 H17 5.4878 3.4976 -0.5353 H 1 noname 0.0663 47 H18 -2.8245 -1.6643 0.1532 H 1 noname 0.1062 48 H19 1.6667 6.5982 -0.0533 H 1 noname 0.0662 49 H20 -2.9034 2.7456 0.2731 H 1 noname 0.1258 50 H21 -1.6461 3.1662 -0.5936 H 1 noname 0.1258 51 H22 5.7413 8.1875 -1.4072 H 1 noname 0.0892 52 H23 5.9679 8.1949 0.3082 H 1 noname 0.0892 @BOND 1 1 27 1 2 2 19 1 3 2 22 1 4 3 24 1 5 3 29 1 6 4 26 1 7 4 29 1 8 5 12 1 9 5 16 1 10 5 41 1 11 6 17 1 12 6 18 1 13 6 19 1 14 7 19 2 15 7 20 1 16 8 18 2 17 8 25 1 18 9 21 1 19 9 25 2 20 10 21 1 21 10 49 1 22 10 50 1 23 11 12 1 24 11 13 1 25 11 14 1 26 11 15 1 27 12 30 1 28 12 31 1 29 13 33 1 30 13 34 1 31 13 35 1 32 14 36 1 33 14 37 1 34 14 38 1 35 15 32 1 36 15 39 1 37 15 40 1 38 16 17 1 39 16 42 1 40 16 43 1 41 17 44 1 42 17 45 1 43 18 20 1 44 20 21 2 45 22 23 1 46 22 27 2 47 23 24 2 48 23 46 1 49 24 26 1 50 25 47 1 51 26 28 2 52 27 28 1 53 28 48 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1