@MOLECULE 116181 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.8238 -6.0098 0.5164 Cl 1 noname -0.0699 2 C1 -2.3408 -6.0507 -0.2867 C.2 1 noname 0.0426 3 C2 -1.5339 -4.8830 -0.4373 C.2 1 noname 0.0570 4 C3 -1.8234 -7.2566 -0.8536 C.2 1 noname 0.0130 5 C4 -0.2426 -4.9027 -1.0636 C.2 1 noname 0.0426 6 C5 -2.1231 -3.6199 0.0527 C.2 1 noname 0.0342 7 C6 -0.5480 -7.3105 -1.5425 C.2 1 noname 0.0026 8 Cl2 0.6932 -3.5011 -1.1396 Cl 1 noname -0.0699 9 C7 0.2320 -6.1094 -1.6140 C.2 1 noname 0.0130 10 O1 -3.2724 -3.5878 0.5433 O.2 1 noname -0.2911 11 N1 -1.2999 -2.3918 -0.0595 N.3 1 noname -0.0648 12 C8 0.0104 -8.5115 -2.1568 C.2 1 noname 0.0476 13 C9 -1.6872 -1.4168 0.9936 C.3 1 noname 0.0067 14 C10 -1.2862 -1.8208 -1.4478 C.3 1 noname 0.0067 15 N2 1.2022 -8.3959 -2.8668 N.2 1 noname -0.2221 16 C11 -0.5500 -9.8338 -2.0852 C.2 1 noname 0.0407 17 C12 -0.5078 -0.4200 1.1358 C.3 1 noname -0.0317 18 C13 -0.4127 -0.5426 -1.5934 C.3 1 noname -0.0317 19 C14 1.8476 -9.4402 -3.4587 C.2 1 noname 0.0454 20 C15 -1.6506 -10.1323 -1.4798 C.1 1 noname -0.0101 21 C16 0.1262 -10.9075 -2.6964 C.2 1 noname 0.0370 22 C17 -0.0054 0.1265 -0.2404 C.3 1 noname -0.0018 23 N3 1.2957 -10.6795 -3.3564 N.2 1 noname -0.2308 24 C18 -2.6766 -10.2738 -0.8855 C.1 1 noname -0.0269 25 C19 -0.4237 -12.2580 -2.6230 C.3 1 noname 0.0467 26 C20 1.4946 0.4137 -0.2070 C.3 1 noname 0.0049 27 C21 -0.2028 1.6306 -0.3639 C.3 1 noname 0.0049 28 C22 -3.8031 -10.4095 -0.2244 C.2 1 noname -0.0258 29 C23 -0.6928 -12.7766 -4.0370 C.3 1 noname -0.0597 30 N4 1.2504 1.8494 -0.4099 N.3 1 noname -0.3051 31 C24 -3.7958 -10.3485 1.1999 C.2 1 noname 0.0129 32 C25 -5.0063 -10.6732 -0.9422 C.2 1 noname -0.0243 33 C26 1.6699 2.5880 0.7801 C.3 1 noname -0.0133 34 N5 -5.0113 -10.5659 1.8071 N.2 1 noname -0.2633 35 C27 -6.2384 -10.8916 -0.2819 C.2 1 noname -0.0315 36 C28 -6.1934 -10.8278 1.1445 C.2 1 noname 0.0173 37 N6 -7.3156 -11.0251 1.8497 N.3 1 noname -0.1209 38 H1 -2.4203 -8.1636 -0.7576 H 1 noname 0.0645 39 H2 1.2086 -6.1138 -2.0981 H 1 noname 0.0645 40 H3 -2.5480 -0.8687 0.6107 H 1 noname 0.0436 41 H4 -1.7686 -1.9782 1.9244 H 1 noname 0.0436 42 H5 -0.8192 -2.5871 -2.0665 H 1 noname 0.0436 43 H6 -2.3149 -1.5165 -1.6409 H 1 noname 0.0436 44 H7 -0.9060 0.4383 1.6769 H 1 noname 0.0286 45 H8 0.3187 -0.9933 1.5555 H 1 noname 0.0286 46 H9 0.5188 -0.8757 -2.0512 H 1 noname 0.0286 47 H10 -1.0422 0.1849 -2.1058 H 1 noname 0.0286 48 H11 2.7813 -9.2880 -4.0001 H 1 noname 0.1061 49 H12 0.3608 -12.8778 -2.1888 H 1 noname 0.0329 50 H13 -1.3852 -12.1631 -2.1186 H 1 noname 0.0329 51 H14 1.9023 0.2403 0.7889 H 1 noname 0.0436 52 H15 1.9915 -0.0086 -1.0804 H 1 noname 0.0436 53 H16 -0.6503 1.8857 -1.3245 H 1 noname 0.0436 54 H17 -0.6147 2.0448 0.5564 H 1 noname 0.0436 55 H18 -0.6916 -13.8666 -4.0306 H 1 noname 0.0234 56 H19 -1.6636 -12.4164 -4.3775 H 1 noname 0.0234 57 H20 0.0850 -12.4164 -4.7103 H 1 noname 0.0234 58 H21 -2.9053 -10.1459 1.7949 H 1 noname 0.0853 59 H22 -4.9833 -10.7090 -2.0314 H 1 noname 0.0637 60 H23 1.9468 1.8846 1.5654 H 1 noname 0.0394 61 H24 2.5272 3.2150 0.5350 H 1 noname 0.0394 62 H25 0.8485 3.2150 1.1269 H 1 noname 0.0394 63 H26 -7.1568 -11.0946 -0.8327 H 1 noname 0.0656 64 H27 -7.8900 -10.2380 2.1155 H 1 noname 0.1257 65 H28 -7.5870 -11.9609 2.1155 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 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 30 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 9 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1