@MOLECULE DB03247 52 54 1 SMALL USER_CHARGES @ATOM 1 P1 4.4133 -7.2068 -1.8321 P 1 noname 0.0149 2 O1 5.3204 -8.2321 -1.3853 O.2 1 noname -0.1967 3 O2 4.4824 -6.0058 -0.8706 O.3 1 noname -0.1525 4 O3 4.8093 -6.7532 -3.2495 O.3 1 noname -0.1645 5 O4 2.9782 -7.7650 -1.8539 O.3 1 noname -0.1645 6 C1 3.5879 -4.9947 -1.3112 C.3 1 noname 0.0911 7 C2 3.6565 -3.8015 -0.3561 C.3 1 noname 0.1069 8 O5 4.9798 -3.2868 -0.3359 O.3 1 noname -0.3878 9 C3 2.6928 -2.7121 -0.8308 C.3 1 noname 0.1094 10 O6 1.3695 -3.2268 -0.8509 O.3 1 noname -0.3875 11 C4 2.7614 -1.5189 0.1244 C.3 1 noname 0.0961 12 O7 4.0847 -1.0042 0.1446 O.3 1 noname -0.3888 13 C5 1.7976 -0.4295 -0.3503 C.3 1 noname 0.0385 14 N1 1.8609 0.6701 0.5300 N.3 1 noname 0.0216 15 C6 2.7601 1.6620 0.2763 C.2 1 noname 0.0503 16 C7 1.0229 0.7006 1.5990 C.2 1 noname 0.0028 17 N2 3.5382 1.6165 -0.8468 N.2 1 noname -0.1348 18 C8 2.8509 2.7361 1.2015 C.2 1 noname 0.1038 19 C9 1.1352 1.7853 2.5384 C.2 1 noname -0.0113 20 C10 -0.0671 -0.2190 1.6653 C.2 1 noname -0.0497 21 C11 4.4393 2.6108 -1.1060 C.2 1 noname 0.1169 22 N3 2.0619 2.7539 2.3047 N.2 1 noname -0.1926 23 C12 3.7835 3.7571 0.9140 C.2 1 noname 0.1067 24 C13 0.1836 1.9590 3.5849 C.2 1 noname -0.0242 25 C14 -1.0589 0.0041 2.6643 C.2 1 noname -0.0563 26 O8 5.1576 2.5713 -2.1282 O.2 1 noname -0.2477 27 N4 4.5380 3.6518 -0.2208 N.3 1 noname 0.1119 28 O9 3.9160 4.7355 1.6805 O.2 1 noname -0.2724 29 C15 -0.9309 1.0691 3.6134 C.2 1 noname -0.0709 30 C16 -2.2274 -0.8694 2.7211 C.3 1 noname -0.0015 31 C17 -1.9624 1.2475 4.6311 C.3 1 noname -0.0042 32 H1 4.9634 -7.5238 -3.8008 H 1 noname 0.2283 33 H2 2.6680 -7.8856 -0.9535 H 1 noname 0.2283 34 H3 3.9675 -4.6731 -2.2811 H 1 noname 0.0605 35 H4 2.5928 -5.4327 -1.2334 H 1 noname 0.0605 36 H5 3.4447 -4.1006 0.6705 H 1 noname 0.0653 37 H6 5.2660 -3.1755 0.5737 H 1 noname 0.2106 38 H7 2.9046 -2.4130 -1.8573 H 1 noname 0.0656 39 H8 1.0593 -3.3475 0.0495 H 1 noname 0.2106 40 H9 2.5495 -1.8180 1.1509 H 1 noname 0.0642 41 H10 4.3709 -0.8929 1.0541 H 1 noname 0.2106 42 H11 2.1558 -0.0530 -1.3085 H 1 noname 0.0467 43 H12 0.7811 -0.8126 -0.2608 H 1 noname 0.0467 44 H13 -0.1394 -1.0615 0.9776 H 1 noname 0.0643 45 H14 0.3035 2.7418 4.3339 H 1 noname 0.0648 46 H15 5.2057 4.3841 -0.4161 H 1 noname 0.1424 47 H16 -2.4861 -1.0629 3.7622 H 1 noname 0.0280 48 H17 -3.0671 -0.3860 2.2219 H 1 noname 0.0280 49 H18 -2.0013 -1.8116 2.2219 H 1 noname 0.0280 50 H19 -1.5132 1.1698 5.6212 H 1 noname 0.0280 51 H20 -2.4204 2.2299 4.5160 H 1 noname 0.0280 52 H21 -2.7237 0.4760 4.5160 H 1 noname 0.0280 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 9 10 1 10 9 11 1 11 11 12 1 12 11 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 15 17 2 17 15 18 1 18 16 19 2 19 16 20 1 20 17 21 1 21 18 22 2 22 18 23 1 23 19 24 1 24 19 22 1 25 20 25 2 26 21 26 2 27 21 27 1 28 23 28 2 29 23 27 1 30 24 29 2 31 25 30 1 32 25 29 1 33 29 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 20 44 1 47 24 45 1 48 27 46 1 49 30 47 1 50 30 48 1 51 30 49 1 52 31 50 1 53 31 51 1 54 31 52 1 @SUBSTRUCTURE 1 noname 1