@MOLECULE 116153 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8682 0.9360 -2.0293 Cl 1 noname -0.0687 2 C1 1.2163 1.2436 -2.1797 C.2 1 noname 0.0472 3 C2 0.5454 2.1586 -1.3076 C.2 1 noname 0.0742 4 C3 0.4315 0.6048 -3.1782 C.2 1 noname 0.0075 5 C4 -0.8515 2.4355 -1.3488 C.2 1 noname 0.0750 6 C5 1.2974 2.9430 -0.3273 C.2 1 noname 0.0414 7 C6 -0.9820 0.8827 -3.2772 C.2 1 noname 0.0074 8 F1 -1.4071 3.2512 -0.5011 F 1 noname -0.1557 9 C7 -1.6093 1.7839 -2.3530 C.2 1 noname 0.0318 10 O1 1.3244 2.6216 0.8804 O.2 1 noname -0.2894 11 N1 2.0312 4.1430 -0.8288 N.3 1 noname -0.0618 12 C8 -1.7945 0.2716 -4.3072 C.2 1 noname 0.0477 13 C9 2.5133 4.8954 0.3704 C.3 1 noname 0.0190 14 C10 1.4405 4.9383 -1.9743 C.3 1 noname 0.0190 15 N2 -2.8975 1.0125 -4.7149 N.2 1 noname -0.2217 16 C11 -1.5862 -1.0145 -4.9198 C.2 1 noname 0.0411 17 C12 1.5423 6.0225 0.8231 C.3 1 noname 0.0121 18 C13 0.7720 6.2826 -1.5706 C.3 1 noname 0.0121 19 C14 -3.8022 0.5809 -5.6251 C.2 1 noname 0.0455 20 C15 -0.6078 -1.8710 -4.7051 C.1 1 noname -0.0100 21 C16 -2.5524 -1.4458 -5.8670 C.2 1 noname 0.0371 22 N3 0.3948 6.2836 -0.1248 N.3 1 noname -0.2929 23 N4 -3.6127 -0.6459 -6.1775 N.2 1 noname -0.2304 24 C17 0.2693 -2.6684 -4.5391 C.1 1 noname -0.0269 25 C18 -2.4104 -2.7488 -6.5101 C.3 1 noname 0.0467 26 C19 -0.0874 7.6621 0.0491 C.3 1 noname 0.0638 27 C20 1.2273 -3.5425 -4.3606 C.2 1 noname -0.0258 28 C21 -3.6323 -3.6118 -6.1893 C.3 1 noname -0.0597 29 C22 -0.6340 8.1291 1.3333 C.2 1 noname 0.0892 30 C23 2.3937 -3.1793 -3.6212 C.2 1 noname 0.0129 31 C24 1.1334 -4.8716 -4.8907 C.2 1 noname -0.0243 32 O2 -1.9598 8.3753 1.5540 O.3 1 noname -0.3624 33 N5 0.0893 8.4866 2.4156 N.2 1 noname -0.1864 34 N6 3.3741 -4.1344 -3.4523 N.2 1 noname -0.2633 35 C25 2.1632 -5.8450 -4.7027 C.2 1 noname -0.0315 36 C26 -2.0590 8.8687 2.8064 C.2 1 noname 0.0587 37 C27 -0.7672 8.9425 3.3453 C.2 1 noname 0.0498 38 C28 3.2965 -5.4173 -3.9543 C.2 1 noname 0.0173 39 C29 -3.2942 9.2571 3.4809 C.3 1 noname 0.0521 40 C30 -0.4155 9.4272 4.6769 C.3 1 noname 0.0445 41 N7 4.3032 -6.2738 -3.7342 N.3 1 noname -0.1209 42 H1 0.9107 -0.0940 -3.8639 H 1 noname 0.0645 43 H2 -2.6803 1.9768 -2.4148 H 1 noname 0.0660 44 H3 2.5388 4.1622 1.1766 H 1 noname 0.0449 45 H4 3.4329 5.3851 0.0498 H 1 noname 0.0449 46 H5 2.2908 5.2014 -2.6036 H 1 noname 0.0449 47 H6 0.6420 4.3116 -2.3712 H 1 noname 0.0449 48 H7 1.0760 5.6711 1.7436 H 1 noname 0.0444 49 H8 2.1248 6.9438 0.8246 H 1 noname 0.0444 50 H9 1.5264 7.0618 -1.6793 H 1 noname 0.0444 51 H10 -0.1666 6.3522 -2.1205 H 1 noname 0.0444 52 H11 -4.6546 1.2005 -5.9038 H 1 noname 0.1061 53 H12 -2.4161 -2.5558 -7.5829 H 1 noname 0.0329 54 H13 -1.5438 -3.2194 -6.0457 H 1 noname 0.0329 55 H14 0.8009 8.2756 -0.1015 H 1 noname 0.0519 56 H15 -0.9268 7.7395 -0.6419 H 1 noname 0.0519 57 H16 -3.7465 -3.6924 -5.1083 H 1 noname 0.0234 58 H17 -4.5239 -3.1519 -6.6155 H 1 noname 0.0234 59 H18 -3.4971 -4.6058 -6.6155 H 1 noname 0.0234 60 H19 2.5337 -2.1872 -3.1918 H 1 noname 0.0853 61 H20 0.2460 -5.1526 -5.4579 H 1 noname 0.0637 62 H21 2.0885 -6.8548 -5.1065 H 1 noname 0.0656 63 H22 -3.1487 9.2113 4.5602 H 1 noname 0.0301 64 H23 -3.5611 10.2739 3.1930 H 1 noname 0.0301 65 H24 -4.0950 8.5759 3.1930 H 1 noname 0.0301 66 H25 -0.2409 8.5785 5.3381 H 1 noname 0.0296 67 H26 0.4889 10.0325 4.6161 H 1 noname 0.0296 68 H27 -1.2321 10.0325 5.0705 H 1 noname 0.0296 69 H28 4.1158 -7.2628 -3.6512 H 1 noname 0.1257 70 H29 5.2494 -5.9305 -3.6512 H 1 noname 0.1257 @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 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 29 33 2 36 30 34 1 37 31 35 2 38 32 36 1 39 33 37 1 40 34 38 2 41 35 38 1 42 36 39 1 43 36 37 2 44 37 40 1 45 38 41 1 46 4 42 1 47 9 43 1 48 13 44 1 49 13 45 1 50 14 46 1 51 14 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 19 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 28 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 31 61 1 66 35 62 1 67 39 63 1 68 39 64 1 69 39 65 1 70 40 66 1 71 40 67 1 72 40 68 1 73 41 69 1 74 41 70 1 @SUBSTRUCTURE 1 noname 1