@MOLECULE 116124 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3888 -1.3021 2.9526 Cl 1 noname -0.0713 2 C1 1.7985 -0.7657 3.1235 C.2 1 noname 0.0350 3 C2 1.3971 -0.0128 4.2626 C.2 1 noname 0.0289 4 C3 0.8211 -1.0511 2.1365 C.2 1 noname 0.0134 5 C4 2.4673 0.2809 5.2335 C.2 1 noname 0.0252 6 C5 0.0534 0.4354 4.4822 C.2 1 noname -0.0010 7 C6 -0.5323 -0.6044 2.2869 C.2 1 noname -0.0049 8 O1 2.8106 -0.5998 6.0514 O.2 1 noname -0.2930 9 N1 3.1517 1.6138 5.2597 N.3 1 noname -0.0663 10 C7 -0.9151 0.1422 3.4757 C.2 1 noname -0.0162 11 C8 -1.4890 -0.8789 1.2328 C.2 1 noname 0.0475 12 C9 3.4068 2.0403 6.6686 C.3 1 noname 0.0064 13 C10 2.6821 2.7430 4.3847 C.3 1 noname 0.0064 14 N2 -2.4909 0.0533 1.1143 N.2 1 noname -0.2227 15 C11 -1.4764 -1.9988 0.3200 C.2 1 noname 0.0402 16 C12 2.1181 2.5916 7.3569 C.3 1 noname -0.0358 17 C13 1.4086 3.4699 4.9206 C.3 1 noname -0.0358 18 C14 -3.5001 -0.0147 0.1975 C.2 1 noname 0.0454 19 C15 -0.6141 -3.0023 0.2425 C.1 1 noname -0.0101 20 C16 -2.5277 -2.0491 -0.6116 C.2 1 noname 0.0369 21 C17 1.4202 3.6697 6.4709 C.3 1 noname -0.0261 22 N3 -3.4881 -1.0852 -0.6483 N.2 1 noname -0.2313 23 C18 0.1503 -3.9304 0.1392 C.1 1 noname -0.0269 24 C19 -2.5908 -3.1578 -1.5594 C.3 1 noname 0.0467 25 C20 -0.0102 3.8898 6.9674 C.3 1 noname 0.0005 26 C21 1.0016 -4.9484 0.0398 C.2 1 noname -0.0258 27 C22 -3.9020 -3.9216 -1.3641 C.3 1 noname -0.0597 28 N4 0.0208 4.3459 8.3562 N.3 1 noname -0.3090 29 C23 2.2162 -4.9406 0.7941 C.2 1 noname 0.0129 30 C24 0.7291 -6.0702 -0.8131 C.2 1 noname -0.0243 31 C25 -1.3460 4.5562 8.8306 C.3 1 noname -0.0136 32 C26 0.7645 5.6018 8.4402 C.3 1 noname -0.0136 33 N5 3.0631 -6.0234 0.6556 N.2 1 noname -0.2633 34 C27 1.6184 -7.1774 -0.9405 C.2 1 noname -0.0315 35 C28 2.8080 -7.1064 -0.1632 C.2 1 noname 0.0173 36 N6 3.6964 -8.1075 -0.2264 N.3 1 noname -0.1209 37 H1 1.1129 -1.6196 1.2535 H 1 noname 0.0645 38 H2 -0.2228 0.9810 5.3845 H 1 noname 0.0631 39 H3 -1.9401 0.4861 3.6141 H 1 noname 0.0629 40 H4 3.6883 1.1311 7.1998 H 1 noname 0.0435 41 H5 4.1103 2.8697 6.5972 H 1 noname 0.0435 42 H6 3.4897 3.4746 4.4072 H 1 noname 0.0435 43 H7 2.3982 2.2734 3.4429 H 1 noname 0.0435 44 H8 1.4238 1.7543 7.4263 H 1 noname 0.0283 45 H9 2.4471 3.1032 8.2615 H 1 noname 0.0283 46 H10 1.4306 4.4704 4.4886 H 1 noname 0.0283 47 H11 0.5722 2.8034 4.7099 H 1 noname 0.0283 48 H12 -4.2770 0.7479 0.1435 H 1 noname 0.1061 49 H13 2.0420 4.5539 6.6111 H 1 noname 0.0316 50 H14 -2.6185 -2.7041 -2.5501 H 1 noname 0.0329 51 H15 -1.7755 -3.8292 -1.2900 H 1 noname 0.0329 52 H16 -0.4355 4.7114 6.3911 H 1 noname 0.0433 53 H17 -0.5065 2.9195 6.9811 H 1 noname 0.0433 54 H18 -4.1001 -4.0370 -0.2985 H 1 noname 0.0234 55 H19 -4.7181 -3.3670 -1.8274 H 1 noname 0.0234 56 H20 -3.8221 -4.9051 -1.8274 H 1 noname 0.0234 57 H21 2.4913 -4.1246 1.4623 H 1 noname 0.0853 58 H22 -0.1954 -6.0817 -1.3904 H 1 noname 0.0637 59 H23 -1.3561 4.5578 9.9206 H 1 noname 0.0394 60 H24 -1.7151 5.5135 8.4625 H 1 noname 0.0394 61 H25 -1.9859 3.7542 8.4625 H 1 noname 0.0394 62 H26 0.9192 5.8630 9.4870 H 1 noname 0.0394 63 H27 1.7302 5.4858 7.9481 H 1 noname 0.0394 64 H28 0.1986 6.3928 7.9481 H 1 noname 0.0394 65 H29 1.4025 -8.0248 -1.5911 H 1 noname 0.0656 66 H30 3.3769 -9.0654 -0.2502 H 1 noname 0.1257 67 H31 4.6854 -7.9043 -0.2502 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 2 32 26 30 1 33 28 31 1 34 28 32 1 35 29 33 1 36 30 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 21 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 27 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 32 64 1 68 34 65 1 69 36 66 1 70 36 67 1 @SUBSTRUCTURE 1 noname 1