@MOLECULE 86280652 65 66 1 SMALL USER_CHARGES @ATOM 1 P1 6.6052 -1.7911 0.9287 P 1 noname 0.0527 2 O1 4.4514 -0.6101 0.4119 O.3 1 noname -0.3620 3 O2 8.1310 -1.6407 0.7840 O.3 1 noname -0.1555 4 O3 6.1420 -3.0597 0.1886 O.3 1 noname -0.1555 5 O4 6.2636 -1.8974 2.3235 O.2 1 noname -0.2168 6 O5 6.3577 -5.3653 0.0659 O.3 1 noname -0.1493 7 O6 9.9651 -0.3322 1.3329 O.3 1 noname -0.1493 8 O7 11.9348 0.8467 1.7773 O.3 1 noname -0.1663 9 O8 6.4343 -7.6847 -0.2199 O.3 1 noname -0.1663 10 O9 9.9443 1.5622 2.5507 O.2 1 noname -0.2074 11 O10 7.6632 -6.6609 1.3656 O.2 1 noname -0.2074 12 N1 3.5334 1.7663 -2.1854 N.3 1 noname 0.0141 13 N2 3.1384 3.8747 -2.8152 N.2 1 noname -0.2195 14 N3 1.4237 0.7937 -3.0283 N.2 1 noname -0.2466 15 N4 0.0479 2.3766 -4.1185 N.2 1 noname -0.2594 16 N5 0.5807 4.6802 -4.2136 N.3 1 noname -0.1031 17 C1 3.8086 0.5257 -0.1477 C.3 1 noname 0.0720 18 C2 4.1716 0.6386 -1.6298 C.3 1 noname -0.0260 19 C3 2.2927 0.3762 -0.0040 C.3 1 noname -0.0371 20 C4 2.3130 1.8023 -2.7595 C.2 1 noname 0.1222 21 C5 5.8583 -0.4714 0.2784 C.3 1 noname 0.1539 22 C6 4.0237 3.0247 -2.2479 C.2 1 noname -0.0434 23 C7 2.0774 3.1250 -3.1447 C.2 1 noname 0.0222 24 C8 0.8811 3.4281 -3.8426 C.2 1 noname 0.0722 25 C9 0.2809 1.0702 -3.7360 C.2 1 noname 0.0498 26 C10 6.7848 -4.1955 0.7483 C.3 1 noname 0.1706 27 C11 8.5582 -0.4710 1.4663 C.3 1 noname 0.1706 28 C12 6.9419 -8.9547 0.1619 C.3 1 noname 0.0641 29 C13 12.5999 1.9481 2.3783 C.3 1 noname 0.0641 30 C14 6.8403 -6.5727 0.4288 C.2 1 noname 0.1468 31 C15 10.5973 0.7148 1.9042 C.2 1 noname 0.1468 32 C16 6.3255 -10.0381 -0.7254 C.3 1 noname -0.0382 33 C17 14.0990 1.8604 2.0851 C.3 1 noname -0.0382 34 C18 12.0438 3.2536 1.8061 C.3 1 noname -0.0382 35 C19 6.5842 -9.2284 1.6241 C.3 1 noname -0.0382 36 H1 4.1365 1.4236 0.3761 H 1 noname 0.0617 37 H2 3.8438 -0.2593 -2.1536 H 1 noname 0.0500 38 H3 5.2516 0.7450 -1.7322 H 1 noname 0.0500 39 H4 1.7993 1.2481 -0.4335 H 1 noname 0.0257 40 H5 1.9649 -0.5217 -0.5278 H 1 noname 0.0257 41 H6 2.0341 0.2958 1.0519 H 1 noname 0.0257 42 H7 6.1170 -0.3910 -0.7774 H 1 noname 0.0723 43 H8 6.1862 0.4265 0.8022 H 1 noname 0.0723 44 H9 4.9461 3.2986 -1.9095 H 1 noname 0.1016 45 H10 -0.3795 0.3299 -3.9733 H 1 noname 0.1062 46 H11 6.5262 -4.2759 1.8041 H 1 noname 0.0897 47 H12 7.8648 -4.0890 0.6458 H 1 noname 0.0897 48 H13 8.0647 0.4009 1.0368 H 1 noname 0.0897 49 H14 8.2995 -0.5514 2.5221 H 1 noname 0.0897 50 H15 -0.2721 4.6847 -4.6759 H 1 noname 0.1258 51 H16 0.5254 5.2459 -3.4276 H 1 noname 0.1258 52 H17 12.4385 1.9259 3.4560 H 1 noname 0.0604 53 H18 8.0257 -8.9628 0.0453 H 1 noname 0.0604 54 H19 6.7152 -11.0130 -0.4323 H 1 noname 0.0257 55 H20 5.2418 -10.0301 -0.6088 H 1 noname 0.0257 56 H21 6.5803 -9.8432 -1.7670 H 1 noname 0.0257 57 H22 14.6094 2.7058 2.5464 H 1 noname 0.0257 58 H23 14.2603 1.8826 1.0073 H 1 noname 0.0257 59 H24 14.4951 0.9303 2.4927 H 1 noname 0.0257 60 H25 12.5543 4.0990 2.2674 H 1 noname 0.0257 61 H26 10.9758 3.3160 2.0150 H 1 noname 0.0257 62 H27 12.2052 3.2758 0.7283 H 1 noname 0.0257 63 H28 6.9739 -10.2033 1.9171 H 1 noname 0.0257 64 H29 5.5005 -9.2203 1.7406 H 1 noname 0.0257 65 H30 7.0234 -8.4566 2.2562 H 1 noname 0.0257 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 21 1 5 17 2 1 6 2 21 1 7 3 27 1 8 4 26 1 9 6 26 1 10 6 30 1 11 7 27 1 12 7 31 1 13 8 29 1 14 8 31 1 15 9 28 1 16 9 30 1 17 10 31 2 18 11 30 2 19 12 18 1 20 12 20 1 21 12 22 1 22 13 22 2 23 13 23 1 24 14 20 2 25 14 25 1 26 15 24 1 27 15 25 2 28 16 24 1 29 16 50 1 30 16 51 1 31 17 18 1 32 17 19 1 33 17 36 1 34 18 37 1 35 18 38 1 36 19 39 1 37 19 40 1 38 19 41 1 39 20 23 1 40 21 42 1 41 21 43 1 42 22 44 1 43 23 24 2 44 25 45 1 45 26 46 1 46 26 47 1 47 27 48 1 48 27 49 1 49 28 32 1 50 28 35 1 51 28 53 1 52 29 33 1 53 29 34 1 54 29 52 1 55 32 54 1 56 32 55 1 57 32 56 1 58 33 57 1 59 33 58 1 60 33 59 1 61 34 60 1 62 34 61 1 63 34 62 1 64 35 63 1 65 35 64 1 66 35 65 1 @SUBSTRUCTURE 1 noname 1