@MOLECULE 91667962 54 54 1 SMALL USER_CHARGES @ATOM 1 P1 5.3664 2.2062 1.6906 P 1 noname 0.0165 2 P2 1.1724 4.6929 -4.5626 P 1 noname 0.0165 3 P3 5.3960 0.0965 -2.7724 P 1 noname 0.0165 4 P4 -0.4748 3.9341 -0.8296 P 1 noname 0.0165 5 P5 1.7960 2.7167 1.9684 P 1 noname 0.0165 6 P6 5.1611 6.5471 -2.9850 P 1 noname 0.0165 7 O1 2.5797 4.0850 -4.1250 O.3 1 noname -0.1482 8 O2 1.0445 4.3465 -1.2722 O.3 1 noname -0.1482 9 O3 5.3748 5.1122 -2.2914 O.3 1 noname -0.1482 10 O4 2.3350 2.2894 0.5095 O.3 1 noname -0.1482 11 O5 4.7489 1.5287 -3.0872 O.3 1 noname -0.1482 12 O6 5.5630 2.6546 0.1842 O.3 1 noname -0.1482 13 O7 6.2141 7.5080 -2.3061 O.3 1 noname -0.1643 14 O8 0.9102 4.5304 -6.1183 O.3 1 noname -0.1643 15 O9 4.9522 -0.8167 -3.9768 O.3 1 noname -0.1643 16 O10 -1.0033 5.1681 0.0480 O.3 1 noname -0.1643 17 O11 0.9626 1.4438 2.4305 O.3 1 noname -0.1643 18 O12 6.6916 2.5437 2.4589 O.3 1 noname -0.1643 19 O13 -1.5602 3.8567 -1.9808 O.3 1 noname -0.1643 20 O14 1.1457 6.2360 -4.2325 O.3 1 noname -0.1643 21 O15 2.9118 2.8723 3.0701 O.3 1 noname -0.1643 22 O16 5.7473 6.3868 -4.4385 O.3 1 noname -0.1643 23 O17 5.2698 0.6391 1.6838 O.3 1 noname -0.1643 24 O18 6.9430 0.2771 -2.9920 O.3 1 noname -0.1643 25 O19 -0.6387 2.7209 -0.0247 O.2 1 noname -0.1963 26 O20 0.1226 3.9385 -3.8708 O.2 1 noname -0.1963 27 O21 0.9515 3.8921 1.9796 O.2 1 noname -0.1963 28 O22 3.7969 7.0079 -2.9957 O.2 1 noname -0.1963 29 O23 4.1842 2.7776 2.2817 O.2 1 noname -0.1963 30 O24 5.0922 -0.4087 -1.4586 O.2 1 noname -0.1963 31 C1 4.4468 2.3966 -0.7200 C.3 1 noname 0.1329 32 C2 3.0924 3.1594 -0.3759 C.3 1 noname 0.1329 33 C3 2.1716 3.4584 -1.6291 C.3 1 noname 0.1329 34 C4 3.0102 4.2308 -2.7367 C.3 1 noname 0.1329 35 C5 4.5788 3.9869 -2.7954 C.3 1 noname 0.1329 36 C6 5.0376 2.6265 -2.1651 C.3 1 noname 0.1329 37 H1 4.2340 1.3262 -0.6472 H 1 noname 0.0671 38 H2 3.3845 4.0891 0.1358 H 1 noname 0.0671 39 H3 1.8240 2.5110 -2.0601 H 1 noname 0.0671 40 H4 2.8782 5.2793 -2.4566 H 1 noname 0.0671 41 H5 4.9066 3.8749 -3.8364 H 1 noname 0.0671 42 H6 6.1327 2.6826 -2.1232 H 1 noname 0.0671 43 H7 3.9738 -0.8593 -4.0113 H 1 noname 0.2283 44 H8 6.0448 7.5489 -1.3417 H 1 noname 0.2283 45 H9 1.6126 4.9961 -6.6184 H 1 noname 0.2283 46 H10 -0.9944 5.9833 -0.4958 H 1 noname 0.2283 47 H11 1.5517 0.6612 2.4614 H 1 noname 0.2283 48 H12 6.8625 3.5074 2.4077 H 1 noname 0.2283 49 H13 -2.4255 3.6023 -1.5974 H 1 noname 0.2283 50 H14 0.2816 6.6125 -4.5005 H 1 noname 0.2283 51 H15 2.4981 3.1321 3.9196 H 1 noname 0.2283 52 H16 5.6500 7.2320 -4.9250 H 1 noname 0.2283 53 H17 5.1470 0.3154 2.6006 H 1 noname 0.2283 54 H18 7.3996 -0.5715 -2.8136 H 1 noname 0.2283 @BOND 1 1 12 1 2 1 18 1 3 1 23 1 4 1 29 2 5 2 7 1 6 2 14 1 7 2 20 1 8 2 26 2 9 3 11 1 10 3 15 1 11 3 24 1 12 3 30 2 13 4 8 1 14 4 16 1 15 4 19 1 16 4 25 2 17 5 10 1 18 5 17 1 19 5 21 1 20 5 27 2 21 6 9 1 22 6 13 1 23 6 22 1 24 6 28 2 25 7 34 1 26 8 33 1 27 9 35 1 28 10 32 1 29 11 36 1 30 12 31 1 31 13 44 1 32 14 45 1 33 15 43 1 34 16 46 1 35 17 47 1 36 18 48 1 37 19 49 1 38 20 50 1 39 21 51 1 40 22 52 1 41 23 53 1 42 24 54 1 43 31 32 1 44 31 36 1 45 31 37 1 46 32 33 1 47 32 38 1 48 33 34 1 49 33 39 1 50 34 35 1 51 34 40 1 52 35 36 1 53 35 41 1 54 36 42 1 @SUBSTRUCTURE 1 noname 1