@MOLECULE 87093817 60 59 1 SMALL USER_CHARGES @ATOM 1 P1 8.5983 -6.7497 0.6042 P 1 noname 0.0142 2 O1 7.3478 -6.3664 -0.2087 O.3 1 noname -0.1545 3 O2 9.8459 -6.6430 -0.2923 O.3 1 noname -0.1646 4 O3 8.4553 -8.1955 1.1149 O.3 1 noname -0.1646 5 O4 8.7347 -5.8560 1.7250 O.2 1 noname -0.1968 6 C1 1.2335 -5.9152 0.7838 C.3 1 noname -0.0533 7 C2 -0.0089 -5.5344 -0.0238 C.3 1 noname -0.0530 8 C3 2.4730 -5.8092 -0.1068 C.3 1 noname -0.0532 9 C4 -6.9332 -6.2046 -3.9094 C.3 1 noname -0.0533 10 C5 -6.0290 -5.2175 -3.1685 C.3 1 noname -0.0530 11 C6 -1.2484 -5.6404 0.8668 C.3 1 noname -0.0498 12 C7 -7.0751 -5.7693 -5.3693 C.3 1 noname -0.0533 13 C8 3.7154 -6.1900 0.7008 C.3 1 noname -0.0511 14 C9 -5.8871 -5.6527 -1.7086 C.3 1 noname -0.0498 15 C10 -2.4908 -5.2596 0.0592 C.3 1 noname -0.0350 16 C11 -7.9793 -6.7564 -6.1102 C.3 1 noname -0.0535 17 C12 -4.9829 -4.6656 -0.9677 C.3 1 noname -0.0350 18 C13 4.9550 -6.0840 -0.1898 C.3 1 noname -0.0286 19 C14 -8.1212 -6.3211 -7.5701 C.3 1 noname -0.0561 20 C15 -3.6493 -5.3587 0.8916 C.2 1 noname -0.0885 21 C16 -4.8502 -5.0724 0.3968 C.2 1 noname -0.0885 22 C17 6.1974 -6.4648 0.6179 C.3 1 noname 0.0625 23 C18 -9.0254 -7.3083 -8.3110 C.3 1 noname -0.0654 24 H1 1.1323 -6.9385 1.1453 H 1 noname 0.0266 25 H2 1.3368 -5.2387 1.6322 H 1 noname 0.0266 26 H3 -0.1122 -6.2108 -0.8722 H 1 noname 0.0267 27 H4 0.0923 -4.5110 -0.3853 H 1 noname 0.0267 28 H5 2.3698 -6.4856 -0.9552 H 1 noname 0.0266 29 H6 2.5742 -4.7858 -0.4683 H 1 noname 0.0266 30 H7 -7.9159 -6.2214 -3.4381 H 1 noname 0.0266 31 H8 -6.4935 -7.2011 -3.8685 H 1 noname 0.0266 32 H9 -6.4687 -4.2209 -3.2094 H 1 noname 0.0267 33 H10 -5.0463 -5.2007 -3.6398 H 1 noname 0.0267 34 H11 -1.3496 -6.6637 1.2283 H 1 noname 0.0270 35 H12 -1.1452 -4.9639 1.7152 H 1 noname 0.0270 36 H13 -7.5148 -4.7727 -5.4102 H 1 noname 0.0266 37 H14 -6.0924 -5.7525 -5.8406 H 1 noname 0.0266 38 H15 3.6142 -7.2133 1.0623 H 1 noname 0.0267 39 H16 3.8187 -5.5135 1.5493 H 1 noname 0.0267 40 H17 -6.8697 -5.6695 -1.2373 H 1 noname 0.0270 41 H18 -5.4474 -6.6493 -1.6677 H 1 noname 0.0270 42 H19 -2.5941 -5.9361 -0.7892 H 1 noname 0.0309 43 H20 -2.3896 -4.2362 -0.3023 H 1 noname 0.0309 44 H21 -8.9620 -6.7732 -5.6389 H 1 noname 0.0266 45 H22 -7.5396 -7.7530 -6.0693 H 1 noname 0.0266 46 H23 -5.4226 -3.6691 -1.0086 H 1 noname 0.0309 47 H24 -4.0002 -4.6488 -1.4390 H 1 noname 0.0309 48 H25 4.8517 -6.7604 -1.0382 H 1 noname 0.0290 49 H26 5.0562 -5.0606 -0.5513 H 1 noname 0.0290 50 H27 -8.5609 -5.3246 -7.6110 H 1 noname 0.0264 51 H28 -7.1385 -6.3043 -8.0414 H 1 noname 0.0264 52 H29 -3.5575 -5.6403 1.8362 H 1 noname 0.0572 53 H30 -5.6523 -5.1411 0.9731 H 1 noname 0.0572 54 H31 6.0962 -7.4881 0.9793 H 1 noname 0.0576 55 H32 6.3006 -5.7883 1.4663 H 1 noname 0.0576 56 H33 -9.1265 -6.9982 -9.3511 H 1 noname 0.0230 57 H34 -10.0081 -7.3251 -7.8397 H 1 noname 0.0230 58 H35 -8.5857 -8.3048 -8.2701 H 1 noname 0.0230 59 H36 9.7531 -7.2512 -1.0551 H 1 noname 0.2283 60 H37 8.3625 -8.8037 0.3521 H 1 noname 0.2283 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 2 5 2 22 1 6 3 59 1 7 4 60 1 8 6 7 1 9 6 8 1 10 6 24 1 11 6 25 1 12 7 11 1 13 7 26 1 14 7 27 1 15 8 13 1 16 8 28 1 17 8 29 1 18 9 10 1 19 9 12 1 20 9 30 1 21 9 31 1 22 10 14 1 23 10 32 1 24 10 33 1 25 11 15 1 26 11 34 1 27 11 35 1 28 12 16 1 29 12 36 1 30 12 37 1 31 13 18 1 32 13 38 1 33 13 39 1 34 14 17 1 35 14 40 1 36 14 41 1 37 15 20 1 38 15 42 1 39 15 43 1 40 16 19 1 41 16 44 1 42 16 45 1 43 17 21 1 44 17 46 1 45 17 47 1 46 18 22 1 47 18 48 1 48 18 49 1 49 19 23 1 50 19 50 1 51 19 51 1 52 20 21 2 53 20 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 23 58 1 @SUBSTRUCTURE 1 noname 1