@MOLECULE 90055716 65 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.7566 -2.7622 -0.1250 Cl 1 noname -0.1122 2 P1 -5.6304 -3.0749 0.1721 P 1 noname -0.0508 3 O1 -1.8865 -1.2690 -0.3464 O.3 1 noname -0.3518 4 O2 -0.2093 -3.6219 -2.1610 O.3 1 noname -0.3882 5 O3 -4.4005 -2.2941 -0.4592 O.3 1 noname -0.1735 6 O4 0.1021 1.5888 -0.6357 O.2 1 noname -0.2798 7 O5 -6.8842 -2.1519 -0.2257 O.3 1 noname -0.1343 8 O6 -5.4224 -3.1839 1.6169 O.2 1 noname -0.2258 9 O7 1.1517 2.6614 3.6077 O.2 1 noname -0.2902 10 O8 -7.5125 -6.3601 -2.4421 O.3 1 noname -0.2001 11 O9 -7.4034 -7.6573 -0.6218 O.2 1 noname -0.2474 12 N1 -0.1897 -0.0967 0.9269 N.3 1 noname 0.0357 13 N2 0.6215 2.0929 1.4589 N.3 1 noname 0.0788 14 N3 -5.9379 -4.5512 -0.5250 N.3 1 noname -0.0014 15 C1 0.0071 -2.6227 0.1468 C.3 1 noname 0.1106 16 C2 -0.8328 -3.4231 -0.8905 C.3 1 noname 0.1054 17 C3 -0.4847 -1.1410 -0.0856 C.3 1 noname 0.1438 18 C4 -2.0794 -2.5101 -1.0669 C.3 1 noname 0.1118 19 C5 -0.3295 -3.1902 1.5619 C.3 1 noname -0.0393 20 C6 -3.3236 -3.1978 -0.5218 C.3 1 noname 0.0904 21 C7 0.1951 1.1742 0.5517 C.2 1 noname 0.0297 22 C8 -0.2764 -0.2801 2.2961 C.2 1 noname -0.0417 23 C9 0.3317 0.5566 3.2238 C.2 1 noname 0.0382 24 C10 0.7557 1.8084 2.7814 C.2 1 noname 0.0604 25 C11 -7.2258 -5.2587 -0.2045 C.3 1 noname 0.1029 26 C12 -7.2696 -5.6497 1.3047 C.3 1 noname -0.0394 27 C13 -7.3851 -6.4776 -1.0771 C.2 1 noname 0.1500 28 C14 -7.0997 -1.9121 -1.5947 C.2 1 noname 0.0091 29 C15 -6.3039 -2.3986 -2.6808 C.2 1 noname -0.0137 30 C16 -8.2075 -1.0887 -1.9392 C.2 1 noname -0.0137 31 C17 -7.2299 -7.4652 -3.3257 C.3 1 noname 0.0617 32 C18 -6.5365 -2.0988 -4.0243 C.2 1 noname -0.0479 33 C19 -8.4562 -0.7692 -3.3026 C.2 1 noname -0.0479 34 C20 -6.1902 -6.9995 -4.3399 C.3 1 noname -0.0383 35 C21 -8.4680 -8.0648 -4.0006 C.3 1 noname -0.0383 36 C22 -7.6193 -1.2742 -4.3316 C.2 1 noname -0.0601 37 H1 -1.0508 -4.4403 -0.5190 H 1 noname 0.0648 38 H2 -0.0615 -0.8356 -1.0626 H 1 noname 0.0807 39 H3 -2.2705 -2.3002 -2.1236 H 1 noname 0.0656 40 H4 -1.3446 -2.8886 1.8315 H 1 noname 0.0251 41 H5 -0.2825 -4.2832 1.6453 H 1 noname 0.0251 42 H6 0.3667 -2.7494 2.2769 H 1 noname 0.0251 43 H7 -3.5887 -4.0347 -1.1679 H 1 noname 0.0605 44 H8 -3.1501 -3.5675 0.4888 H 1 noname 0.0605 45 H9 -0.8099 -4.1323 -2.7434 H 1 noname 0.2106 46 H10 -0.7936 -1.0301 2.7414 H 1 noname 0.0759 47 H11 0.8087 2.9949 1.1584 H 1 noname 0.1417 48 H12 0.4302 0.2699 4.2010 H 1 noname 0.0685 49 H13 -5.1513 -5.1802 -0.3516 H 1 noname 0.1387 50 H14 -8.0570 -4.5851 -0.4505 H 1 noname 0.0578 51 H15 -8.2078 -6.1608 1.5206 H 1 noname 0.0252 52 H16 -7.1973 -4.7497 1.9154 H 1 noname 0.0252 53 H17 -6.4343 -6.3117 1.5330 H 1 noname 0.0252 54 H18 -6.8072 -8.2664 -2.7194 H 1 noname 0.0603 55 H19 -5.4903 -2.9966 -2.5872 H 1 noname 0.0650 56 H20 -8.8393 -0.7044 -1.2111 H 1 noname 0.0650 57 H21 -5.8961 -2.4930 -4.7381 H 1 noname 0.0623 58 H22 -9.2432 -0.1634 -3.5599 H 1 noname 0.0623 59 H23 -5.9569 -7.8168 -5.0224 H 1 noname 0.0257 60 H24 -6.5865 -6.1560 -4.9052 H 1 noname 0.0257 61 H25 -5.2843 -6.6929 -3.8170 H 1 noname 0.0257 62 H26 -8.1662 -8.8891 -4.6468 H 1 noname 0.0257 63 H27 -9.1547 -8.4333 -3.2385 H 1 noname 0.0257 64 H28 -8.9639 -7.2986 -4.5966 H 1 noname 0.0257 65 H29 -7.7713 -1.0569 -5.3218 H 1 noname 0.0622 @BOND 1 15 1 1 2 2 5 1 3 2 7 1 4 2 8 2 5 2 14 1 6 3 17 1 7 3 18 1 8 16 4 1 9 4 45 1 10 5 20 1 11 6 21 2 12 7 28 1 13 9 24 2 14 10 27 1 15 10 31 1 16 11 27 2 17 17 12 1 18 12 21 1 19 12 22 1 20 13 21 1 21 13 24 1 22 13 47 1 23 25 14 1 24 14 49 1 25 15 16 1 26 15 17 1 27 15 19 1 28 16 18 1 29 16 37 1 30 17 38 1 31 18 20 1 32 18 39 1 33 19 40 1 34 19 41 1 35 19 42 1 36 20 43 1 37 20 44 1 38 22 23 2 39 22 46 1 40 23 24 1 41 23 48 1 42 25 26 1 43 25 27 1 44 25 50 1 45 26 51 1 46 26 52 1 47 26 53 1 48 28 29 2 49 28 30 1 50 29 32 1 51 29 55 1 52 30 33 2 53 30 56 1 54 31 34 1 55 31 35 1 56 31 54 1 57 32 36 2 58 32 57 1 59 33 36 1 60 33 58 1 61 34 59 1 62 34 60 1 63 34 61 1 64 35 62 1 65 35 63 1 66 35 64 1 67 36 65 1 @SUBSTRUCTURE 1 noname 1