@MOLECULE 86278351 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.3153 7.0406 -11.2026 O.3 1 noname -0.2140 2 O2 -5.1184 -6.0714 1.4600 O.3 1 noname -0.2140 3 O3 0.2334 5.6755 -9.7749 O.2 1 noname -0.2496 4 O4 -5.2102 -4.3851 -0.0301 O.2 1 noname -0.2496 5 O5 -1.0338 -0.0714 -7.6014 O.2 1 noname -0.2985 6 O6 -0.0613 0.2992 -1.9977 O.2 1 noname -0.2985 7 N1 -1.9202 -0.5658 -2.9083 N.3 1 noname -0.0801 8 N2 0.8252 0.7936 -6.6908 N.3 1 noname -0.0801 9 N3 2.7877 7.5665 -8.7354 N.3 1 noname -0.3194 10 N4 -3.8828 -7.3387 -0.8636 N.3 1 noname -0.3194 11 C1 1.7781 3.9236 -8.5013 C.3 1 noname -0.0501 12 C2 -2.8731 -3.6958 -1.0977 C.3 1 noname -0.0501 13 C3 -3.2311 -5.0991 -1.5911 C.3 1 noname -0.0283 14 C4 2.1361 5.3270 -8.0079 C.3 1 noname -0.0283 15 C5 1.4685 3.0250 -7.3023 C.3 1 noname -0.0401 16 C6 -2.5635 -2.7972 -2.2967 C.3 1 noname -0.0401 17 C7 2.4456 6.2256 -9.2069 C.3 1 noname 0.0912 18 C8 -3.5407 -5.9978 -0.3922 C.3 1 noname 0.0912 19 C9 -2.2055 -1.3939 -1.8033 C.3 1 noname 0.0030 20 C10 1.1105 1.6217 -7.7957 C.3 1 noname 0.0030 21 C11 -4.6659 -5.4426 0.3544 C.2 1 noname 0.1437 22 C12 1.2743 6.2991 -10.0753 C.2 1 noname 0.1437 23 C13 -0.3810 0.2211 -6.5763 C.2 1 noname 0.0194 24 C14 -0.7141 0.0067 -3.0227 C.2 1 noname 0.0194 25 C15 -0.8948 -0.0417 -5.3449 C.2 1 noname 0.0537 26 C16 -0.2002 0.2695 -4.2542 C.2 1 noname 0.0537 27 H1 0.9035 3.9785 -9.1496 H 1 noname 0.0268 28 H2 2.6181 3.5092 -9.0587 H 1 noname 0.0268 29 H3 -3.7131 -3.2814 -0.5404 H 1 noname 0.0268 30 H4 -1.9986 -3.7507 -0.4494 H 1 noname 0.0268 31 H5 1.2960 5.7414 -7.4505 H 1 noname 0.0288 32 H6 -4.1056 -5.0442 -2.2394 H 1 noname 0.0288 33 H7 3.0106 5.2721 -7.3596 H 1 noname 0.0288 34 H8 -2.3911 -5.5136 -2.1485 H 1 noname 0.0288 35 H9 0.6284 3.4395 -6.7450 H 1 noname 0.0279 36 H10 2.3430 2.9701 -6.6540 H 1 noname 0.0279 37 H11 -3.4380 -2.7423 -2.9450 H 1 noname 0.0279 38 H12 -1.7235 -3.2117 -2.8541 H 1 noname 0.0279 39 H13 -2.6662 -6.0527 0.2561 H 1 noname 0.0571 40 H14 3.2857 5.8111 -9.7643 H 1 noname 0.0571 41 H15 -3.0456 -0.9794 -1.2459 H 1 noname 0.0433 42 H16 -1.3310 -1.4488 -1.1550 H 1 noname 0.0433 43 H17 0.2360 1.6766 -8.4440 H 1 noname 0.0433 44 H18 1.9505 1.2072 -8.3531 H 1 noname 0.0433 45 H19 -2.5970 -0.4105 -3.5855 H 1 noname 0.1313 46 H20 1.5020 0.6383 -6.0135 H 1 noname 0.1313 47 H21 2.9945 8.1668 -9.5363 H 1 noname 0.1191 48 H22 2.0001 7.9551 -8.2128 H 1 noname 0.1191 49 H23 -4.0896 -7.9390 -0.0627 H 1 noname 0.1191 50 H24 -4.7027 -7.2872 -1.4715 H 1 noname 0.1191 51 H25 -1.7859 -0.4647 -5.2603 H 1 noname 0.0676 52 H26 0.6909 0.6925 -4.3388 H 1 noname 0.0676 53 H27 -5.5252 -5.5540 2.1861 H 1 noname 0.2213 54 H28 0.7758 6.7823 -11.9789 H 1 noname 0.2213 @BOND 1 1 22 1 2 1 54 1 3 2 21 1 4 2 53 1 5 3 22 2 6 4 21 2 7 5 23 2 8 6 24 2 9 7 19 1 10 7 24 1 11 7 45 1 12 8 20 1 13 8 23 1 14 8 46 1 15 17 9 1 16 9 47 1 17 9 48 1 18 18 10 1 19 10 49 1 20 10 50 1 21 11 14 1 22 11 15 1 23 11 27 1 24 11 28 1 25 12 13 1 26 12 16 1 27 12 29 1 28 12 30 1 29 13 18 1 30 13 32 1 31 13 34 1 32 14 17 1 33 14 31 1 34 14 33 1 35 15 20 1 36 15 35 1 37 15 36 1 38 16 19 1 39 16 37 1 40 16 38 1 41 17 22 1 42 17 40 1 43 18 21 1 44 18 39 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 23 25 1 50 24 26 1 51 25 26 2 52 25 51 1 53 26 52 1 @SUBSTRUCTURE 1 noname 1