@MOLECULE 91667975 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 -1.1242 0.0836 2.7049 S.3 1 noname -0.1351 2 S2 1.3401 -4.1389 1.3351 S.3 1 noname -0.0365 3 O1 -2.2926 -0.1975 -1.8937 O.2 1 noname -0.2823 4 O2 -1.5056 3.7901 1.3524 O.2 1 noname -0.2945 5 O3 -0.5290 -2.3268 -1.8837 O.3 1 noname -0.2142 6 O4 -1.3667 -3.9090 -0.5172 O.2 1 noname -0.2530 7 O5 5.3149 -6.3564 -1.0520 O.3 1 noname -0.2133 8 O6 3.6767 -7.7276 -0.3387 O.2 1 noname -0.2487 9 N1 -0.9992 -0.6030 0.1802 N.3 1 noname 0.0603 10 N2 -2.7531 1.8628 0.5986 N.3 1 noname -0.0691 11 N3 2.9462 -6.3077 1.6711 N.3 1 noname 0.0772 12 N4 1.0060 -6.5976 2.6257 N.2 1 noname -0.1033 13 N5 -7.0640 5.8448 2.3074 N.3 1 noname -0.3264 14 N6 2.9191 -7.4426 2.2923 N.2 1 noname -0.1696 15 N7 1.7683 -7.6153 2.8567 N.2 1 noname -0.0810 16 C1 -0.6011 0.4823 0.9915 C.3 1 noname 0.0924 17 C2 -1.4787 1.3473 0.0535 C.3 1 noname 0.1141 18 C3 -1.7227 0.0814 -0.8167 C.2 1 noname 0.0861 19 C4 -0.8660 -1.9040 0.4001 C.2 1 noname 0.0336 20 C5 -0.6676 -2.4394 1.6277 C.2 1 noname 0.0146 21 C6 -0.6348 -1.6818 2.8767 C.3 1 noname 0.0189 22 C7 -0.4337 -3.8456 1.7002 C.3 1 noname 0.0249 23 C8 -2.5857 3.1680 1.2596 C.2 1 noname 0.0433 24 C9 -0.9323 -2.7463 -0.6656 C.2 1 noname 0.1010 25 C10 -3.9075 3.6450 1.8086 C.3 1 noname 0.0467 26 C11 -3.7254 4.9388 2.4602 C.2 1 noname -0.0423 27 C12 -4.8104 5.5812 3.0451 C.2 1 noname -0.0415 28 C13 -2.4670 5.5280 2.4958 C.2 1 noname -0.0521 29 C14 1.7520 -5.7562 1.8988 C.2 1 noname 0.0793 30 C15 -6.1322 4.9623 3.0077 C.3 1 noname 0.0181 31 C16 -4.6371 6.8130 3.6655 C.2 1 noname -0.0510 32 C17 -2.2936 6.7598 3.1162 C.2 1 noname -0.0591 33 C18 -3.3787 7.4022 3.7010 C.2 1 noname -0.0587 34 C19 4.0086 -5.7695 0.9163 C.3 1 noname 0.1243 35 C20 4.3241 -6.6686 -0.1899 C.2 1 noname 0.1451 36 H1 0.4872 0.6600 0.9184 H 1 noname 0.0615 37 H2 -0.8879 2.0544 -0.5280 H 1 noname 0.0592 38 H3 -1.2762 -2.1666 3.6127 H 1 noname 0.0428 39 H4 0.3822 -1.7679 3.2592 H 1 noname 0.0428 40 H5 -3.6004 1.3957 0.5289 H 1 noname 0.1319 41 H6 -1.0468 -4.3547 0.9565 H 1 noname 0.0432 42 H7 -0.6072 -4.2355 2.7032 H 1 noname 0.0432 43 H8 -4.6241 3.7464 0.9936 H 1 noname 0.0411 44 H9 -4.2818 2.9224 2.5338 H 1 noname 0.0411 45 H10 -1.6708 5.0566 2.0666 H 1 noname 0.0625 46 H11 -6.4846 4.7963 4.0258 H 1 noname 0.0476 47 H12 -6.0720 4.0083 2.4840 H 1 noname 0.0476 48 H13 -5.4333 7.2844 4.0946 H 1 noname 0.0626 49 H14 -1.3702 7.1922 3.1423 H 1 noname 0.0622 50 H15 -3.2514 8.3061 4.1563 H 1 noname 0.0622 51 H16 3.7171 -4.7962 0.5215 H 1 noname 0.0600 52 H17 4.8857 -5.6554 1.5533 H 1 noname 0.0600 53 H18 -7.9892 5.4115 2.2812 H 1 noname 0.1187 54 H19 -7.1204 6.7393 2.7985 H 1 noname 0.1187 55 H20 -0.1576 -2.9683 -2.5247 H 1 noname 0.2217 56 H21 5.8251 -7.0687 -1.4910 H 1 noname 0.2213 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 29 1 5 3 18 2 6 4 23 2 7 5 24 1 8 5 55 1 9 6 24 2 10 7 35 1 11 7 56 1 12 8 35 2 13 9 16 1 14 9 18 1 15 9 19 1 16 17 10 1 17 10 23 1 18 10 40 1 19 11 14 1 20 11 29 1 21 11 34 1 22 12 15 1 23 12 29 2 24 13 30 1 25 13 53 1 26 13 54 1 27 14 15 2 28 16 17 1 29 16 36 1 30 17 18 1 31 17 37 1 32 19 20 2 33 19 24 1 34 20 21 1 35 20 22 1 36 21 38 1 37 21 39 1 38 22 41 1 39 22 42 1 40 23 25 1 41 25 26 1 42 25 43 1 43 25 44 1 44 26 27 1 45 26 28 2 46 27 30 1 47 27 31 2 48 28 32 1 49 28 45 1 50 30 46 1 51 30 47 1 52 31 33 1 53 31 48 1 54 32 33 2 55 32 49 1 56 33 50 1 57 34 35 1 58 34 51 1 59 34 52 1 @SUBSTRUCTURE 1 noname 1