@MOLECULE DB01319 75 77 1 SMALL USER_CHARGES @ATOM 1 S1 -3.7821 4.3874 2.4299 S 1 noname -0.1213 2 O1 -4.5290 4.4274 3.8555 O.2 1 noname -0.1979 3 O2 -4.9084 4.4648 1.2859 O.2 1 noname -0.1979 4 N1 -2.7950 2.9276 2.2680 N.3 1 noname 0.0095 5 C1 -2.6314 5.7014 2.2172 C.2 1 noname -0.0166 6 C2 -3.7223 1.8231 2.0197 C.3 1 noname 0.0455 7 C3 -1.9675 2.8228 3.4958 C.3 1 noname 0.0189 8 C4 -2.8269 6.8992 2.9636 C.2 1 noname 0.0103 9 C5 -1.5199 5.4777 1.3356 C.2 1 noname 0.0103 10 C6 -3.1455 0.3662 1.9289 C.3 1 noname 0.1035 11 C7 -1.0804 4.0632 3.6204 C.3 1 noname -0.0329 12 C8 -1.8662 7.9346 2.8174 C.2 1 noname -0.0448 13 C9 -0.5509 6.5043 1.1977 C.2 1 noname -0.0448 14 O3 -2.4833 -0.1852 3.1027 O.3 1 noname -0.1501 15 C10 -4.1406 -0.6325 1.2840 C.3 1 noname 0.0489 16 C11 -0.2274 3.9551 4.8859 C.3 1 noname -0.0615 17 C12 -0.1672 4.1620 2.3968 C.3 1 noname -0.0615 18 C13 -0.7655 7.7029 1.9390 C.2 1 noname -0.0046 19 P1 -3.0689 -0.1883 4.5688 P 1 noname 0.0158 20 N2 -3.4541 -1.8625 1.0833 N.3 1 noname -0.0338 21 C14 -5.5543 -0.7663 1.9009 C.3 1 noname -0.0093 22 N3 0.1187 8.6929 1.7845 N.3 1 noname -0.1511 23 O4 -4.5251 -0.1569 4.5683 O.2 1 noname -0.1964 24 O5 -2.5829 -1.4459 5.3130 O.3 1 noname -0.1644 25 O6 -2.5066 1.0272 5.3290 O.3 1 noname -0.1644 26 C15 -2.8858 -2.2018 -0.1109 C.2 1 noname 0.0499 27 C16 -6.3690 -1.9873 1.7501 C.2 1 noname -0.0542 28 O7 -2.8764 -1.3566 -1.0525 O.2 1 noname -0.2527 29 O8 -2.3525 -3.4453 -0.2929 O.3 1 noname -0.1968 30 C17 -6.3769 -2.8277 0.5783 C.2 1 noname -0.0568 31 C18 -7.2448 -2.2046 2.8685 C.2 1 noname -0.0568 32 C19 -1.9182 -3.8625 -1.5911 C.3 1 noname 0.0941 33 C20 -7.3486 -3.8706 0.5103 C.2 1 noname -0.0604 34 C21 -8.2169 -3.2447 2.7698 C.2 1 noname -0.0604 35 C22 -3.0781 -4.0298 -2.5782 C.3 1 noname 0.0737 36 C23 -1.2640 -5.2264 -1.6467 C.3 1 noname -0.0001 37 C24 -8.2862 -4.0337 1.5768 C.2 1 noname -0.0616 38 O9 -2.3603 -4.4905 -3.7003 O.3 1 noname -0.3785 39 C25 -1.4757 -5.4721 -3.1431 C.3 1 noname 0.0494 40 H1 -4.3725 1.8404 2.8944 H 1 noname 0.0473 41 H2 -4.1279 2.0532 1.0345 H 1 noname 0.0473 42 H3 -2.6633 2.8364 4.3347 H 1 noname 0.0447 43 H4 -1.3090 1.9669 3.3477 H 1 noname 0.0447 44 H5 -3.6844 7.0198 3.6257 H 1 noname 0.0639 45 H6 -1.4137 4.5453 0.7810 H 1 noname 0.0639 46 H7 -2.2479 0.4581 1.3174 H 1 noname 0.0644 47 H8 -1.7067 4.9533 3.6792 H 1 noname 0.0310 48 H9 -1.9701 8.8741 3.3602 H 1 noname 0.0639 49 H10 0.3182 6.3779 0.5521 H 1 noname 0.0639 50 H11 -4.3938 -0.2877 0.2815 H 1 noname 0.0501 51 H12 -0.0654 2.9044 5.1263 H 1 noname 0.0233 52 H13 0.7334 4.4420 4.7192 H 1 noname 0.0233 53 H14 -0.7426 4.4420 5.7140 H 1 noname 0.0233 54 H15 0.0894 3.1600 2.0530 H 1 noname 0.0233 55 H16 -0.6834 4.6983 1.6005 H 1 noname 0.0233 56 H17 0.7431 4.6983 2.6651 H 1 noname 0.0233 57 H18 -3.3651 -2.5341 1.8325 H 1 noname 0.1338 58 H19 -5.3997 -0.7103 2.9785 H 1 noname 0.0333 59 H20 -6.1561 -0.0102 1.3967 H 1 noname 0.0333 60 H21 1.1052 8.4844 1.7261 H 1 noname 0.1242 61 H22 -0.1996 9.6496 1.7261 H 1 noname 0.1242 62 H23 -2.6396 -1.2991 6.2601 H 1 noname 0.2283 63 H24 -2.5774 0.8743 6.2741 H 1 noname 0.2283 64 H25 -5.6667 -2.6784 -0.2350 H 1 noname 0.0625 65 H26 -7.1734 -1.5954 3.7695 H 1 noname 0.0625 66 H27 -1.2258 -3.0419 -1.7794 H 1 noname 0.0635 67 H28 -7.3745 -4.5384 -0.3508 H 1 noname 0.0622 68 H29 -8.9000 -3.4347 3.5977 H 1 noname 0.0622 69 H30 -3.7335 -4.8364 -2.2496 H 1 noname 0.0593 70 H31 -3.4970 -3.0554 -2.8296 H 1 noname 0.0593 71 H32 -0.1985 -5.1219 -1.4422 H 1 noname 0.0317 72 H33 -1.8620 -5.9348 -1.0734 H 1 noname 0.0317 73 H34 -9.0749 -4.7795 1.4778 H 1 noname 0.0622 74 H35 -0.5196 -5.3143 -3.6423 H 1 noname 0.0567 75 H36 -1.9965 -6.4234 -3.2513 H 1 noname 0.0567 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 1 15 11 16 1 16 11 17 1 17 12 18 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 21 1 22 18 22 1 23 19 23 2 24 19 24 1 25 19 25 1 26 20 26 1 27 21 27 1 28 26 28 2 29 26 29 1 30 27 30 2 31 27 31 1 32 32 29 1 33 30 33 1 34 31 34 2 35 32 35 1 36 32 36 1 37 33 37 2 38 34 37 1 39 35 38 1 40 36 39 1 41 38 39 1 42 6 40 1 43 6 41 1 44 7 42 1 45 7 43 1 46 8 44 1 47 9 45 1 48 10 46 1 49 11 47 1 50 12 48 1 51 13 49 1 52 15 50 1 53 16 51 1 54 16 52 1 55 16 53 1 56 17 54 1 57 17 55 1 58 17 56 1 59 20 57 1 60 21 58 1 61 21 59 1 62 22 60 1 63 22 61 1 64 24 62 1 65 25 63 1 66 30 64 1 67 31 65 1 68 32 66 1 69 33 67 1 70 34 68 1 71 35 69 1 72 35 70 1 73 36 71 1 74 36 72 1 75 37 73 1 76 39 74 1 77 39 75 1 @SUBSTRUCTURE 1 noname 1