@MOLECULE DB04378 80 82 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0372 -1.5600 -0.0414 O.2 1 noname -0.2968 2 C1 -1.0072 -0.7811 -0.1633 C.2 1 noname 0.0053 3 N1 -2.2166 -1.2619 -0.4824 N.3 1 noname -0.0762 4 C2 -0.8314 0.5838 0.0322 C.2 1 noname -0.0459 5 C3 -2.3949 -2.6465 -0.6806 C.3 1 noname 0.0171 6 C4 -1.8812 1.3581 0.5123 C.2 1 noname -0.0204 7 C5 0.3943 1.1745 -0.2525 C.2 1 noname -0.0204 8 C6 -3.8574 -2.9271 -1.0319 C.3 1 noname -0.0095 9 C7 -2.0250 -3.3969 0.6003 C.3 1 noname -0.0349 10 C8 -1.7053 2.7230 0.7077 C.2 1 noname -0.0554 11 C9 0.5701 2.5394 -0.0570 C.2 1 noname -0.0554 12 C10 -4.2274 -2.1767 -2.3128 C.3 1 noname 0.0717 13 C11 -2.2185 -4.8993 0.3851 C.3 1 noname -0.0456 14 C12 -0.4797 3.3136 0.4231 C.2 1 noname -0.0187 15 O2 -4.0477 -0.7823 -2.1131 O.3 1 noname -0.3913 16 C13 -5.6898 -2.4573 -2.6640 C.3 1 noname 0.0442 17 C14 -1.8485 -5.6498 1.6661 C.3 1 noname -0.0627 18 C15 -1.3196 -5.3705 -0.7597 C.3 1 noname -0.0627 19 N2 -0.3102 4.6295 0.6115 N.3 1 noname -0.1529 20 N3 -6.0308 -1.7657 -3.8445 N.3 1 noname -0.0675 21 C16 -5.8834 -3.9597 -2.8792 C.3 1 noname -0.0094 22 C17 -6.5204 -0.5204 -3.7737 C.2 1 noname 0.0522 23 C18 -7.2789 -4.2276 -3.2143 C.2 1 noname -0.0542 24 O3 -6.6749 0.0281 -2.6612 O.2 1 noname -0.2873 25 C19 -6.8735 0.1957 -4.9961 C.3 1 noname 0.1268 26 C20 -7.6979 -5.5307 -3.4557 C.2 1 noname -0.0568 27 C21 -8.1885 -3.1794 -3.2920 C.2 1 noname -0.0568 28 O4 -7.3659 1.4854 -4.6636 O.3 1 noname -0.2695 29 C22 -9.0266 -5.7857 -3.7748 C.2 1 noname -0.0604 30 C23 -9.5172 -3.4344 -3.6111 C.2 1 noname -0.0604 31 C24 -7.6924 2.1476 -5.7938 C.2 1 noname -0.0169 32 C25 -9.9362 -4.7376 -3.8524 C.2 1 noname -0.0616 33 C26 -8.2003 3.4394 -5.7204 C.2 1 noname -0.0313 34 C27 -7.5205 1.5376 -7.0310 C.2 1 noname -0.0313 35 C28 -8.5364 4.1212 -6.8842 C.2 1 noname -0.0688 36 C29 -8.3807 4.0801 -4.4210 C.3 1 noname 0.0092 37 C30 -7.8567 2.2194 -8.1947 C.2 1 noname -0.0688 38 C31 -6.9870 0.1808 -7.1081 C.3 1 noname 0.0092 39 C32 -8.3646 3.5112 -8.1213 C.2 1 noname -0.0766 40 H1 -2.9732 -0.5987 -0.5710 H 1 noname 0.1316 41 H2 -1.7281 -2.9042 -1.5035 H 1 noname 0.0470 42 H3 -2.8423 0.8949 0.7355 H 1 noname 0.0631 43 H4 1.2175 0.5673 -0.6290 H 1 noname 0.0631 44 H5 -3.9279 -3.9909 -1.2589 H 1 noname 0.0309 45 H6 -4.4609 -2.4996 -0.2312 H 1 noname 0.0309 46 H7 -0.9590 -3.2370 0.7620 H 1 noname 0.0285 47 H8 -2.7433 -3.0930 1.3617 H 1 noname 0.0285 48 H9 -2.5286 3.3301 1.0842 H 1 noname 0.0639 49 H10 1.5312 3.0026 -0.2803 H 1 noname 0.0639 50 H11 -3.5627 -2.4411 -3.1352 H 1 noname 0.0617 51 H12 -3.2604 -5.0993 0.1349 H 1 noname 0.0297 52 H13 -4.0235 -0.5943 -1.1720 H 1 noname 0.2105 53 H14 -6.3667 -2.0707 -1.9022 H 1 noname 0.0499 54 H15 -1.9006 -6.7235 1.4860 H 1 noname 0.0233 55 H16 -0.8357 -5.3802 1.9655 H 1 noname 0.0233 56 H17 -2.5458 -5.3802 2.4594 H 1 noname 0.0233 57 H18 -1.3016 -6.4602 -0.7827 H 1 noname 0.0233 58 H19 -1.7084 -4.9936 -1.7057 H 1 noname 0.0233 59 H20 -0.3084 -4.9936 -0.6065 H 1 noname 0.0233 60 H21 0.6212 5.0136 0.6825 H 1 noname 0.1242 61 H22 -1.1138 5.2371 0.6825 H 1 noname 0.1242 62 H23 -5.9217 -2.1721 -4.7627 H 1 noname 0.1315 63 H24 -5.3042 -4.2438 -3.7578 H 1 noname 0.0333 64 H25 -5.7039 -4.4548 -1.9248 H 1 noname 0.0333 65 H26 -5.9515 0.3551 -5.5552 H 1 noname 0.0670 66 H27 -7.7041 -0.3396 -5.4560 H 1 noname 0.0670 67 H28 -6.9846 -6.3527 -3.3948 H 1 noname 0.0625 68 H29 -7.8599 -2.1575 -3.1027 H 1 noname 0.0625 69 H30 -9.3551 -6.8077 -3.9640 H 1 noname 0.0622 70 H31 -10.2304 -2.6124 -3.6720 H 1 noname 0.0622 71 H32 -10.9781 -4.9375 -4.1027 H 1 noname 0.0622 72 H33 -8.9347 5.1342 -6.8266 H 1 noname 0.0626 73 H34 -8.4877 3.3161 -3.6509 H 1 noname 0.0280 74 H35 -7.5131 4.7013 -4.1985 H 1 noname 0.0280 75 H36 -9.2761 4.7013 -4.4434 H 1 noname 0.0280 76 H37 -7.7219 1.7411 -9.1648 H 1 noname 0.0626 77 H38 -6.8344 -0.2074 -6.1010 H 1 noname 0.0280 78 H39 -7.6925 -0.4573 -7.6404 H 1 noname 0.0280 79 H40 -6.0360 0.1940 -7.6404 H 1 noname 0.0280 80 H41 -8.6282 4.0459 -9.0339 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 10 14 2 14 11 14 1 15 12 15 1 16 12 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 16 20 1 21 16 21 1 22 20 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 23 27 1 28 25 28 1 29 26 29 1 30 27 30 2 31 28 31 1 32 29 32 2 33 30 32 1 34 31 33 2 35 31 34 1 36 33 35 1 37 33 36 1 38 34 37 2 39 34 38 1 40 35 39 2 41 37 39 1 42 3 40 1 43 5 41 1 44 6 42 1 45 7 43 1 46 8 44 1 47 8 45 1 48 9 46 1 49 9 47 1 50 10 48 1 51 11 49 1 52 12 50 1 53 13 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 17 55 1 58 17 56 1 59 18 57 1 60 18 58 1 61 18 59 1 62 19 60 1 63 19 61 1 64 20 62 1 65 21 63 1 66 21 64 1 67 25 65 1 68 25 66 1 69 26 67 1 70 27 68 1 71 29 69 1 72 30 70 1 73 32 71 1 74 35 72 1 75 36 73 1 76 36 74 1 77 36 75 1 78 37 76 1 79 38 77 1 80 38 78 1 81 38 79 1 82 39 80 1 @SUBSTRUCTURE 1 noname 1