@MOLECULE DB03748 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.0912 -2.7755 7.8384 Cl 1 noname -0.0862 2 C1 6.5390 -2.8792 7.1858 C.2 1 noname -0.0139 3 C2 5.4284 -2.7962 8.0176 C.2 1 noname -0.0137 4 C3 6.3706 -3.0475 5.8164 C.2 1 noname -0.0137 5 C4 4.1495 -2.8816 7.4799 C.2 1 noname -0.0062 6 C5 5.0917 -3.1329 5.2787 C.2 1 noname -0.0062 7 C6 3.9811 -3.0499 6.1105 C.2 1 noname 0.0115 8 O1 2.7390 -3.1328 5.5883 O.3 1 noname -0.1481 9 C7 2.5754 -3.2964 4.2582 C.2 1 noname 0.0666 10 O2 3.5742 -3.3710 3.5102 O.2 1 noname -0.2480 11 N1 1.2246 -3.3865 3.6903 N.3 1 noname -0.0252 12 C8 1.2871 -3.5621 2.2308 C.3 1 noname 0.0191 13 C9 0.0324 -3.3148 4.4398 C.3 1 noname -0.0031 14 C10 0.5502 -4.8960 1.8688 C.3 1 noname -0.0364 15 C11 0.7572 -2.2562 1.5455 C.3 1 noname -0.0364 16 C12 -0.1177 -4.9186 0.4658 C.3 1 noname -0.0449 17 C13 -0.6901 -2.3584 0.9842 C.3 1 noname -0.0449 18 C14 -0.8707 -3.6019 0.0349 C.3 1 noname 0.0130 19 C15 -0.6906 -3.3431 -1.4174 C.2 1 noname -0.0553 20 C16 -1.5827 -4.0472 -2.2957 C.2 1 noname -0.0605 21 C17 0.3590 -2.4828 -1.9245 C.2 1 noname -0.0605 22 C18 -1.4463 -3.8850 -3.6955 C.2 1 noname -0.0539 23 C19 0.5094 -2.3290 -3.3197 C.2 1 noname -0.0539 24 C20 -0.4216 -3.0026 -4.1792 C.2 1 noname -0.0552 25 C21 -0.4682 -2.6375 -5.6009 C.3 1 noname 0.0234 26 N2 -1.3374 -1.4721 -5.8786 N.3 1 noname -0.2990 27 C22 -1.6086 -1.3269 -7.3461 C.3 1 noname -0.0014 28 C23 -0.9755 -0.2327 -5.1154 C.3 1 noname -0.0014 29 C24 -1.6898 0.1471 -7.8959 C.3 1 noname -0.0403 30 C25 -0.0464 0.7334 -5.8885 C.3 1 noname -0.0403 31 C26 -0.6808 1.1561 -7.2427 C.3 1 noname -0.0509 32 H1 5.5605 -2.6642 9.0915 H 1 noname 0.0639 33 H2 7.2415 -3.1126 5.1641 H 1 noname 0.0639 34 H3 3.2786 -2.8165 8.1322 H 1 noname 0.0650 35 H4 4.9597 -3.2649 4.2048 H 1 noname 0.0650 36 H5 2.3223 -3.6771 1.9096 H 1 noname 0.0472 37 H6 0.2705 -3.3291 5.5034 H 1 noname 0.0400 38 H7 -0.4939 -2.3916 4.1977 H 1 noname 0.0400 39 H8 -0.6008 -4.1683 4.1977 H 1 noname 0.0400 40 H9 1.3254 -5.6615 1.8332 H 1 noname 0.0283 41 H10 -0.2697 -4.9834 2.5817 H 1 noname 0.0283 42 H11 0.7117 -1.5050 2.3340 H 1 noname 0.0283 43 H12 1.3962 -2.0967 0.6770 H 1 noname 0.0283 44 H13 0.7068 -5.0293 -0.2385 H 1 noname 0.0273 45 H14 -0.8863 -5.6887 0.5305 H 1 noname 0.0273 46 H15 -1.3348 -2.5319 1.8457 H 1 noname 0.0273 47 H16 -0.8350 -1.4736 0.3644 H 1 noname 0.0273 48 H17 -1.9436 -3.7808 0.1045 H 1 noname 0.0352 49 H18 -2.3600 -4.7019 -1.9016 H 1 noname 0.0625 50 H19 1.0359 -1.9510 -1.2558 H 1 noname 0.0625 51 H20 -2.1071 -4.4207 -4.3770 H 1 noname 0.0626 52 H21 1.3149 -1.7126 -3.7189 H 1 noname 0.0626 53 H22 0.5441 -2.3284 -5.8613 H 1 noname 0.0481 54 H23 -0.9273 -3.4850 -6.1101 H 1 noname 0.0481 55 H24 -0.7444 -1.7856 -7.8266 H 1 noname 0.0430 56 H25 -2.6002 -1.7588 -7.4809 H 1 noname 0.0430 57 H26 -1.9165 0.2973 -4.9681 H 1 noname 0.0430 58 H27 -0.4068 -0.5832 -4.2541 H 1 noname 0.0430 59 H28 -1.4020 0.0857 -8.9454 H 1 noname 0.0279 60 H29 -2.6811 0.5086 -7.6228 H 1 noname 0.0279 61 H30 0.0263 1.6380 -5.2848 H 1 noname 0.0279 62 H31 0.8523 0.1663 -6.1310 H 1 noname 0.0279 63 H32 0.1560 1.2199 -7.9384 H 1 noname 0.0267 64 H33 -1.2681 2.0453 -7.0137 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 12 11 1 13 11 13 1 14 12 14 1 15 12 15 1 16 14 16 1 17 15 17 1 18 16 18 1 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 2 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 31 1 35 3 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 @SUBSTRUCTURE 1 noname 1