@MOLECULE 251663 59 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.6549 -1.6118 3.0577 Cl 1 noname -0.0818 2 C1 -1.8281 -0.5387 2.0586 C.2 1 noname 0.0017 3 C2 -0.5629 -0.9379 1.5492 C.2 1 noname -0.0034 4 C3 -2.4287 0.7224 1.7656 C.2 1 noname -0.0098 5 C4 0.1056 -0.0005 0.7058 C.2 1 noname -0.0670 6 C5 -1.7662 1.6603 0.9285 C.2 1 noname 0.0003 7 N1 1.2947 -0.0409 0.0578 N.3 1 noname -0.0074 8 C6 -0.5054 1.2406 0.4325 C.2 1 noname 0.0075 9 C7 2.2503 -1.0428 0.0563 C.2 1 noname 0.0814 10 C8 1.3910 1.1608 -0.5858 C.2 1 noname 0.0070 11 N2 0.3141 1.9316 -0.3663 N.2 1 noname -0.2443 12 N3 3.4128 -0.8912 -0.6395 N.2 1 noname -0.2218 13 N4 2.1090 -2.1787 0.8023 N.2 1 noname -0.2362 14 N5 2.4053 1.6037 -1.3573 N.3 1 noname -0.0922 15 C9 4.4309 -1.7907 -0.5260 C.2 1 noname 0.0710 16 C10 3.0598 -3.1577 0.9442 C.2 1 noname 0.0549 17 C11 3.3434 2.2849 -0.5548 C.3 1 noname -0.0089 18 N6 5.7195 -1.6401 -1.0327 N.3 1 noname -0.0760 19 C12 4.2873 -2.9389 0.3022 C.2 1 noname 0.0309 20 C13 2.7542 -4.3876 1.7935 C.3 1 noname 0.1235 21 C14 6.8802 -1.9903 -0.1958 C.3 1 noname 0.0633 22 C15 5.9748 -1.0535 -2.3062 C.3 1 noname 0.0286 23 O1 5.3853 -3.7428 0.4789 O.3 1 noname -0.2578 24 S1 3.9635 -5.7435 1.9935 S 1 noname 0.0494 25 C16 2.2040 -4.0079 3.1790 C.3 1 noname -0.0252 26 C17 1.3893 -5.0225 1.4509 C.3 1 noname -0.0252 27 C18 6.5318 -2.9934 0.9083 C.3 1 noname 0.0719 28 C19 7.2852 -0.6054 0.3823 C.3 1 noname 0.0650 29 C20 6.7886 0.2457 -2.0294 C.3 1 noname 0.0600 30 O2 4.3145 -6.1248 0.4792 O.2 1 noname -0.1896 31 O3 5.2667 -5.1890 2.7161 O.2 1 noname -0.1896 32 C21 3.2520 -7.1395 2.8795 C.3 1 noname 0.0469 33 C22 0.8527 -4.6488 2.8385 C.3 1 noname -0.0490 34 O4 7.3294 0.4233 -0.6654 O.3 1 noname -0.3782 35 H1 -0.1298 -1.9083 1.7917 H 1 noname 0.0659 36 H2 -3.4033 0.9716 2.1854 H 1 noname 0.0638 37 H3 -2.1945 2.6324 0.6844 H 1 noname 0.0646 38 H4 2.4537 1.4526 -2.3548 H 1 noname 0.1306 39 H5 3.1118 2.1167 0.4970 H 1 noname 0.0396 40 H6 4.3447 1.9121 -0.7704 H 1 noname 0.0396 41 H7 3.2988 3.3524 -0.7704 H 1 noname 0.0396 42 H8 7.6460 -2.4981 -0.7822 H 1 noname 0.0520 43 H9 6.6096 -1.7598 -2.8413 H 1 noname 0.0459 44 H10 5.0011 -0.7798 -2.7124 H 1 noname 0.0459 45 H11 2.7098 -4.5743 3.9610 H 1 noname 0.0289 46 H12 2.1027 -2.9263 3.2683 H 1 noname 0.0289 47 H13 0.8809 -4.4478 0.6767 H 1 noname 0.0289 48 H14 1.4811 -6.1043 1.3549 H 1 noname 0.0289 49 H15 7.3484 -3.7113 0.9855 H 1 noname 0.0589 50 H16 6.2131 -2.4339 1.7877 H 1 noname 0.0589 51 H17 6.4918 -0.2915 1.0606 H 1 noname 0.0583 52 H18 8.3097 -0.6912 0.7446 H 1 noname 0.0583 53 H19 7.6758 0.1891 -2.6600 H 1 noname 0.0580 54 H20 6.0890 1.0734 -2.1460 H 1 noname 0.0580 55 H21 3.3381 -6.9705 3.9529 H 1 noname 0.0426 56 H22 2.2006 -7.2425 2.6111 H 1 noname 0.0426 57 H23 3.7865 -8.0507 2.6111 H 1 noname 0.0426 58 H24 0.6855 -5.5413 3.4414 H 1 noname 0.0268 59 H25 0.0740 -3.8901 2.7603 H 1 noname 0.0268 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 10 11 2 16 12 15 1 17 13 16 2 18 14 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 16 19 1 23 21 18 1 24 18 22 1 25 19 23 1 26 20 24 1 27 20 25 1 28 20 26 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 27 1 33 24 30 2 34 24 31 2 35 24 32 1 36 25 33 1 37 26 33 1 38 28 34 1 39 29 34 1 40 3 35 1 41 4 36 1 42 6 37 1 43 14 38 1 44 17 39 1 45 17 40 1 46 17 41 1 47 21 42 1 48 22 43 1 49 22 44 1 50 25 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 32 55 1 61 32 56 1 62 32 57 1 63 33 58 1 64 33 59 1 @SUBSTRUCTURE 1 noname 1