@MOLECULE 72941812 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.6510 8.9816 -6.9568 Cl 1 noname -0.0816 2 O1 11.5575 -1.5562 -3.6830 O.3 1 noname -0.3365 3 O2 11.6600 -1.7128 -1.2717 O.3 1 noname -0.2075 4 O3 10.4675 -2.2701 -1.4531 O.3 1 noname -0.2168 5 N1 14.4073 2.2325 -3.2383 N.3 1 noname -0.3126 6 N2 14.3683 5.8308 -3.1408 N.3 1 noname -0.1387 7 N3 14.6115 8.9373 -5.7747 N.2 1 noname -0.2792 8 C1 12.1535 -1.0449 -2.4607 C.3 1 noname 0.2021 9 C2 10.4443 -3.3551 -2.3873 C.3 1 noname 0.1309 10 C3 11.2789 -2.9707 -3.6812 C.3 1 noname 0.1114 11 C4 13.6981 -1.3242 -2.4329 C.3 1 noname 0.0058 12 C5 11.6828 0.4501 -2.4243 C.3 1 noname 0.0058 13 C6 14.1522 1.1899 -2.2272 C.3 1 noname 0.0072 14 C7 14.5396 -0.1366 -2.9416 C.3 1 noname -0.0325 15 C8 12.6830 1.3415 -1.6737 C.3 1 noname -0.0325 16 C9 10.8164 -4.6902 -1.7013 C.3 1 noname -0.0143 17 C10 11.7413 -5.6068 -2.5371 C.3 1 noname -0.0287 18 C11 12.5452 -3.7292 -3.8750 C.2 1 noname -0.0587 19 C12 12.7795 -4.9106 -3.2877 C.2 1 noname -0.0634 20 C13 8.9315 -3.3950 -2.6443 C.3 1 noname -0.0297 21 C14 14.0767 -5.5019 -3.3996 C.3 1 noname -0.0259 22 C15 14.5596 3.5651 -2.6421 C.3 1 noname 0.0084 23 C16 14.9531 -5.0327 -2.2366 C.3 1 noname -0.0590 24 C17 13.9479 -7.0259 -3.3586 C.3 1 noname -0.0590 25 C18 14.2915 4.5554 -3.7421 C.3 1 noname 0.0126 26 C19 14.3461 6.9125 -3.9359 C.2 1 noname -0.0090 27 C20 13.1674 7.3835 -4.5983 C.2 1 noname -0.0228 28 C21 15.6169 7.5065 -4.1491 C.2 1 noname -0.0387 29 C22 13.3532 8.4301 -5.5784 C.2 1 noname 0.0372 30 C23 11.8554 6.8629 -4.3511 C.2 1 noname -0.0253 31 C24 15.7279 8.5365 -5.1005 C.2 1 noname -0.0088 32 C25 12.2648 8.9432 -6.3358 C.2 1 noname 0.0167 33 C26 10.7674 7.3868 -5.1031 C.2 1 noname -0.0246 34 C27 10.9719 8.4037 -6.0809 C.2 1 noname 0.0024 35 H1 10.7110 -3.2386 -4.5955 H 1 noname 0.0681 36 H2 13.9183 -2.2082 -3.0313 H 1 noname 0.0323 37 H3 13.9674 -1.4680 -1.3865 H 1 noname 0.0323 38 H4 10.7075 0.5122 -1.9417 H 1 noname 0.0323 39 H5 11.6548 0.8008 -3.4559 H 1 noname 0.0323 40 H6 14.8521 1.2676 -1.3873 H 1 noname 0.0464 41 H7 12.3711 2.3830 -1.7515 H 1 noname 0.0284 42 H8 12.6865 1.0064 -0.6365 H 1 noname 0.0284 43 H9 14.3980 -0.0251 -4.0166 H 1 noname 0.0284 44 H10 15.6028 -0.3411 -2.8160 H 1 noname 0.0284 45 H11 9.9065 -5.2314 -1.4420 H 1 noname 0.0301 46 H12 11.3850 -4.4218 -0.8109 H 1 noname 0.0301 47 H13 11.1386 -6.2054 -3.2202 H 1 noname 0.0313 48 H14 12.1982 -6.3729 -1.9107 H 1 noname 0.0313 49 H15 13.2434 -3.3446 -4.4623 H 1 noname 0.0603 50 H16 8.7050 -4.1875 -3.3575 H 1 noname 0.0262 51 H17 8.4089 -3.5888 -1.7076 H 1 noname 0.0262 52 H18 8.6066 -2.4371 -3.0502 H 1 noname 0.0262 53 H19 15.2505 1.9967 -3.7655 H 1 noname 0.1225 54 H20 14.5330 -5.2011 -4.3427 H 1 noname 0.0343 55 H21 13.8231 3.6947 -1.8491 H 1 noname 0.0441 56 H22 15.5547 3.7195 -2.2250 H 1 noname 0.0441 57 H23 15.9419 -5.4834 -2.3219 H 1 noname 0.0236 58 H24 14.4969 -5.3335 -1.2935 H 1 noname 0.0236 59 H25 15.0449 -3.9470 -2.2658 H 1 noname 0.0236 60 H26 14.9366 -7.4766 -3.4439 H 1 noname 0.0236 61 H27 13.3235 -7.3602 -4.1872 H 1 noname 0.0236 62 H28 13.4916 -7.3267 -2.4155 H 1 noname 0.0236 63 H29 13.2869 4.3989 -4.1350 H 1 noname 0.0445 64 H30 15.0057 4.4706 -4.5611 H 1 noname 0.0445 65 H31 15.1469 5.8697 -2.5636 H 1 noname 0.1281 66 H32 16.4330 7.1931 -3.6235 H 1 noname 0.0655 67 H33 11.7053 6.1345 -3.6531 H 1 noname 0.0630 68 H34 16.6294 8.9771 -5.2837 H 1 noname 0.0839 69 H35 12.4050 9.6713 -7.0362 H 1 noname 0.0661 70 H36 9.8261 7.0293 -4.9400 H 1 noname 0.0638 @BOND 1 1 34 1 2 2 8 1 3 2 10 1 4 3 4 1 5 3 8 1 6 4 9 1 7 5 13 1 8 5 22 1 9 5 53 1 10 6 25 1 11 6 26 1 12 6 65 1 13 7 29 2 14 7 31 1 15 8 11 1 16 8 12 1 17 9 10 1 18 9 16 1 19 9 20 1 20 10 18 1 21 10 35 1 22 11 14 1 23 11 36 1 24 11 37 1 25 12 15 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 15 1 30 13 40 1 31 14 43 1 32 14 44 1 33 15 41 1 34 15 42 1 35 16 17 1 36 16 45 1 37 16 46 1 38 17 19 1 39 17 47 1 40 17 48 1 41 18 19 2 42 18 49 1 43 19 21 1 44 20 50 1 45 20 51 1 46 20 52 1 47 21 23 1 48 21 24 1 49 21 54 1 50 22 25 1 51 22 55 1 52 22 56 1 53 23 57 1 54 23 58 1 55 23 59 1 56 24 60 1 57 24 61 1 58 24 62 1 59 25 63 1 60 25 64 1 61 26 27 2 62 26 28 1 63 27 29 1 64 27 30 1 65 28 31 2 66 28 66 1 67 29 32 1 68 30 33 2 69 30 67 1 70 31 68 1 71 32 34 2 72 32 69 1 73 33 34 1 74 33 70 1 @SUBSTRUCTURE 1 noname 1