@MOLECULE 50160998 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 14.5139 2.0385 2.4110 Cl 1 noname -0.0636 2 C1 12.8716 1.6539 2.4441 C.2 1 noname 0.0437 3 C2 12.3961 0.7139 3.3510 C.2 1 noname 0.0517 4 C3 11.9940 2.2770 1.5645 C.2 1 noname 0.0122 5 F1 13.2175 0.1307 4.1743 F 1 noname -0.1583 6 C4 11.0430 0.3971 3.3782 C.2 1 noname 0.0079 7 C5 10.6409 1.9602 1.5918 C.2 1 noname -0.0156 8 C6 10.1654 1.0202 2.4987 C.2 1 noname -0.0178 9 N1 9.7949 2.5609 0.7438 N.3 1 noname -0.1257 10 C7 8.4905 2.2554 0.7701 C.2 1 noname 0.1257 11 O1 8.0628 1.4101 1.5856 O.2 1 noname -0.2531 12 N2 7.6444 2.8561 -0.0778 N.3 1 noname -0.0976 13 C8 6.3400 2.5506 -0.0515 C.2 1 noname 0.0512 14 N3 5.9517 1.2792 0.3332 N.2 1 noname -0.2186 15 C9 5.3927 3.5356 -0.4178 C.2 1 noname 0.0105 16 C10 4.6401 0.8699 0.3966 C.2 1 noname 0.0411 17 C11 4.0299 3.1256 -0.3559 C.2 1 noname 0.0051 18 C12 3.6211 1.8019 0.0534 C.2 1 noname 0.0124 19 C13 2.2452 1.4230 0.1155 C.2 1 noname 0.0689 20 N4 1.2993 2.3432 -0.1610 N.2 1 noname -0.2394 21 N5 1.7916 0.1661 0.4096 N.2 1 noname -0.2597 22 C14 -0.0239 2.0845 -0.2366 C.2 1 noname 0.0477 23 C15 0.4834 -0.1823 0.4003 C.2 1 noname 0.0226 24 N6 -0.7467 3.1362 -0.7164 N.3 1 noname -0.0907 25 C16 -0.5134 0.7818 0.0326 C.2 1 noname -0.0077 26 C17 0.1716 -1.5885 0.7472 C.3 1 noname 0.0502 27 C18 -1.4328 4.0418 0.1702 C.3 1 noname 0.0281 28 C19 -0.6588 3.3697 -2.1262 C.3 1 noname 0.0281 29 C20 -1.9573 0.4524 -0.1700 C.3 1 noname 0.0234 30 C21 -0.6933 -2.2496 -0.3373 C.3 1 noname -0.0008 31 C22 -1.3157 5.5431 -0.2823 C.3 1 noname 0.0599 32 C23 0.0098 4.7792 -2.3627 C.3 1 noname 0.0599 33 S1 -2.2942 -1.3484 -0.3759 S.3 1 noname -0.1565 34 O2 -0.3622 5.8033 -1.3756 O.3 1 noname -0.3786 35 H1 12.3670 3.0142 0.8534 H 1 noname 0.0656 36 H2 10.6700 -0.3400 4.0894 H 1 noname 0.0654 37 H3 9.1043 0.7717 2.5200 H 1 noname 0.0640 38 H4 10.1404 3.2439 0.0849 H 1 noname 0.1385 39 H5 7.9900 3.5391 -0.7368 H 1 noname 0.1400 40 H6 5.6911 4.5378 -0.7254 H 1 noname 0.0656 41 H7 4.4173 -0.1512 0.7061 H 1 noname 0.0847 42 H8 3.2687 3.8548 -0.6331 H 1 noname 0.0631 43 H9 1.1286 -2.1103 0.7553 H 1 noname 0.0340 44 H10 -0.4318 -1.5427 1.6538 H 1 noname 0.0340 45 H11 -2.4814 3.7542 0.0935 H 1 noname 0.0459 46 H12 -0.9081 3.9409 1.1203 H 1 noname 0.0459 47 H13 0.0132 2.5990 -2.5038 H 1 noname 0.0459 48 H14 -1.6905 3.4119 -2.4753 H 1 noname 0.0459 49 H15 -2.3964 0.8020 0.7643 H 1 noname 0.0432 50 H16 -2.1735 0.9737 -1.1025 H 1 noname 0.0432 51 H17 -0.1439 -2.0757 -1.2625 H 1 noname 0.0384 52 H18 -0.8454 -3.2669 0.0233 H 1 noname 0.0384 53 H19 -2.2832 5.8217 -0.6999 H 1 noname 0.0580 54 H20 -0.9081 6.0955 0.5644 H 1 noname 0.0580 55 H21 1.0835 4.6505 -2.2258 H 1 noname 0.0580 56 H22 -0.3772 5.1620 -3.3070 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 26 1 28 23 25 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 34 1 39 4 35 1 40 6 36 1 41 8 37 1 42 9 38 1 43 12 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 28 47 1 52 28 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1