@MOLECULE 76963969 54 54 1 SMALL USER_CHARGES @ATOM 1 P1 2.8366 -0.2383 -2.0013 P 1 noname 0.0165 2 P2 1.5443 3.2653 2.0989 P 1 noname 0.0165 3 P3 0.5060 2.7073 -3.0682 P 1 noname 0.0165 4 P4 -4.0108 2.8120 0.8416 P 1 noname 0.0165 5 P5 -1.2498 -1.6693 2.1083 P 1 noname 0.0165 6 P6 -2.8114 0.2053 -2.4011 P 1 noname 0.0165 7 O1 1.6213 -0.7146 -1.0636 O.3 1 noname -0.1482 8 O2 -2.9997 0.1802 -0.8608 O.3 1 noname -0.1482 9 O3 -0.1695 -0.8975 1.1964 O.3 1 noname -0.1482 10 O4 1.3297 2.4922 -1.7392 O.3 1 noname -0.1482 11 O5 -2.4665 2.8325 1.0176 O.3 1 noname -0.1482 12 O6 0.2444 2.4786 1.6917 O.3 1 noname -0.1482 13 O7 3.9239 -1.3670 -1.9445 O.3 1 noname -0.1643 14 O8 2.2737 -0.3468 -3.4696 O.3 1 noname -0.1643 15 O9 -0.4883 -2.2451 3.3558 O.3 1 noname -0.1643 16 O10 -1.6313 -2.9481 1.2729 O.3 1 noname -0.1643 17 O11 -0.7015 3.6262 -2.7330 O.3 1 noname -0.1643 18 O12 1.3975 3.3942 -4.1193 O.3 1 noname -0.1643 19 O13 -4.1101 -0.2610 -3.0847 O.3 1 noname -0.1643 20 O14 -2.4790 1.6391 -2.8544 O.3 1 noname -0.1643 21 O15 -4.3819 3.4486 -0.5107 O.3 1 noname -0.1643 22 O16 -4.6681 3.6108 1.9825 O.3 1 noname -0.1643 23 O17 1.7788 3.1200 3.6140 O.3 1 noname -0.1643 24 O18 1.3745 4.7547 1.7462 O.3 1 noname -0.1643 25 O19 2.6737 2.7286 1.3848 O.2 1 noname -0.1963 26 O20 -4.4799 1.4510 0.8763 O.2 1 noname -0.1963 27 O21 3.3081 1.0912 -1.7122 O.2 1 noname -0.1963 28 O22 -0.0051 1.4476 -3.5430 O.2 1 noname -0.1963 29 O23 -1.7330 -0.6760 -2.7673 O.2 1 noname -0.1963 30 O24 -2.4142 -0.8786 2.4129 O.2 1 noname -0.1963 31 C1 -1.8963 0.5837 -0.0002 C.3 1 noname 0.1329 32 C2 -1.6375 2.1375 0.0491 C.3 1 noname 0.1329 33 C3 -0.1478 2.4944 0.2976 C.3 1 noname 0.1329 34 C4 0.8228 1.6886 -0.6260 C.3 1 noname 0.1329 35 C5 0.4802 0.1904 -0.9959 C.3 1 noname 0.1329 36 C6 -0.6495 -0.3880 -0.0876 C.3 1 noname 0.1329 37 H1 -0.9549 -1.2978 -0.6142 H 1 noname 0.0671 38 H2 0.0301 0.1590 -1.9924 H 1 noname 0.0671 39 H3 1.7248 1.5723 -0.0211 H 1 noname 0.0671 40 H4 -0.0817 3.5379 -0.0330 H 1 noname 0.0671 41 H5 -1.8773 2.5427 -0.9207 H 1 noname 0.0671 42 H6 -2.3750 0.3986 0.9631 H 1 noname 0.0671 43 H7 4.1230 -1.5737 -1.0284 H 1 noname 0.2283 44 H8 2.1817 -1.2718 -3.7096 H 1 noname 0.2283 45 H9 -0.5060 -3.2045 3.3268 H 1 noname 0.2283 46 H10 -1.8461 -3.6682 1.8704 H 1 noname 0.2283 47 H11 -0.7948 3.6972 -1.7802 H 1 noname 0.2283 48 H12 2.0722 3.9140 -3.6762 H 1 noname 0.2283 49 H13 -4.7581 -0.4937 -2.4158 H 1 noname 0.2283 50 H14 -2.3497 2.1965 -2.0835 H 1 noname 0.2283 51 H15 -4.5579 2.7567 -1.1525 H 1 noname 0.2283 52 H16 -5.0390 3.0029 2.6263 H 1 noname 0.2283 53 H17 1.8145 2.1888 3.8445 H 1 noname 0.2283 54 H18 1.3158 5.2702 2.5540 H 1 noname 0.2283 @BOND 1 1 7 1 2 1 13 1 3 1 14 1 4 1 27 2 5 2 12 1 6 2 23 1 7 2 24 1 8 2 25 2 9 3 10 1 10 3 17 1 11 3 18 1 12 3 28 2 13 4 11 1 14 4 21 1 15 4 22 1 16 4 26 2 17 5 9 1 18 5 15 1 19 5 16 1 20 5 30 2 21 6 8 1 22 6 19 1 23 6 20 1 24 6 29 2 25 7 35 1 26 8 31 1 27 9 36 1 28 10 34 1 29 11 32 1 30 12 33 1 31 31 32 1 32 31 36 1 33 31 42 1 34 32 33 1 35 32 41 1 36 33 34 1 37 33 40 1 38 34 35 1 39 34 39 1 40 35 36 1 41 35 38 1 42 36 37 1 43 13 43 1 44 14 44 1 45 15 45 1 46 16 46 1 47 17 47 1 48 18 48 1 49 19 49 1 50 20 50 1 51 21 51 1 52 22 52 1 53 23 53 1 54 24 54 1 @SUBSTRUCTURE 1 noname 1