@MOLECULE 115927 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1462 0.0249 -1.5764 Cl 1 noname -0.0713 2 C1 0.1124 0.6282 -0.3875 C.2 1 noname 0.0350 3 C2 0.3509 1.8974 0.2185 C.2 1 noname 0.0289 4 C3 -1.0217 -0.1124 0.0402 C.2 1 noname 0.0134 5 C4 1.5031 2.6996 -0.2340 C.2 1 noname 0.0252 6 C5 -0.4721 2.4282 1.2549 C.2 1 noname -0.0010 7 C6 -1.8928 0.4039 1.0656 C.2 1 noname -0.0049 8 O1 2.6175 2.5406 0.3094 O.2 1 noname -0.2930 9 N1 1.3541 3.7030 -1.3373 N.3 1 noname -0.0663 10 C7 -1.6088 1.6833 1.6745 C.2 1 noname -0.0162 11 C8 -3.0593 -0.3493 1.4691 C.2 1 noname 0.0475 12 C9 2.3270 4.8210 -1.1871 C.3 1 noname 0.0076 13 C10 0.0083 4.1637 -1.8158 C.3 1 noname 0.0076 14 N2 -4.1251 0.4181 1.8879 N.2 1 noname -0.2227 15 C11 -3.2012 -1.7802 1.4602 C.2 1 noname 0.0402 16 C12 1.8586 5.9303 -0.2018 C.3 1 noname -0.0241 17 C13 -0.6668 5.2275 -0.9082 C.3 1 noname -0.0241 18 C14 -5.3190 -0.0898 2.3006 C.2 1 noname 0.0454 19 C15 -2.3108 -2.6969 1.1116 C.1 1 noname -0.0101 20 C16 -4.4441 -2.2830 1.8871 C.2 1 noname 0.0369 21 C17 0.3141 6.2476 -0.2206 C.3 1 noname 0.0123 22 N3 -5.4426 -1.4500 2.2849 N.2 1 noname -0.2313 23 C18 -1.5250 -3.5581 0.7986 C.1 1 noname -0.0269 24 C19 -4.6658 -3.7260 1.9033 C.3 1 noname 0.0467 25 N4 -0.2118 6.5540 1.1504 N.3 1 noname -0.2956 26 C20 -0.6477 -4.4965 0.4509 C.2 1 noname -0.0258 27 C21 -4.9885 -4.1765 3.3294 C.3 1 noname -0.0597 28 C22 0.1396 7.9358 1.6371 C.3 1 noname 0.0222 29 C23 -0.2463 5.4198 2.1489 C.3 1 noname 0.0222 30 C24 0.6251 -4.1209 -0.0812 C.2 1 noname 0.0129 31 C25 -0.9465 -5.8907 0.5987 C.2 1 noname -0.0243 32 C26 0.3867 8.0236 3.1747 C.3 1 noname 0.0595 33 C27 0.9265 5.5139 3.1539 C.3 1 noname 0.0595 34 N5 1.4991 -5.1364 -0.4244 N.2 1 noname -0.2633 35 C28 -0.0295 -6.9214 0.2380 C.2 1 noname -0.0315 36 O2 1.0821 6.8520 3.7227 O.3 1 noname -0.3786 37 C29 1.2187 -6.4790 -0.2852 C.2 1 noname 0.0173 38 N6 2.1375 -7.3841 -0.6488 N.3 1 noname -0.1209 39 H1 -1.2241 -1.0797 -0.4197 H 1 noname 0.0645 40 H2 -0.2364 3.3862 1.7183 H 1 noname 0.0631 41 H3 -2.2547 2.0883 2.4535 H 1 noname 0.0629 42 H4 3.2145 4.3661 -0.7472 H 1 noname 0.0436 43 H5 2.3827 5.2816 -2.1734 H 1 noname 0.0436 44 H6 0.1997 4.6522 -2.7712 H 1 noname 0.0436 45 H7 -0.6254 3.2778 -1.7739 H 1 noname 0.0436 46 H8 2.0673 5.5360 0.7927 H 1 noname 0.0296 47 H9 2.3516 6.8411 -0.5415 H 1 noname 0.0296 48 H10 -1.2900 5.8209 -1.5772 H 1 noname 0.0296 49 H11 -1.1237 4.6625 -0.0958 H 1 noname 0.0296 50 H12 -6.1327 0.5582 2.6263 H 1 noname 0.1061 51 H13 0.2810 7.1482 -0.8337 H 1 noname 0.0468 52 H14 -5.5531 -3.8998 1.2944 H 1 noname 0.0329 53 H15 -3.7149 -4.1786 1.6223 H 1 noname 0.0329 54 H16 -4.9984 -5.2655 3.3730 H 1 noname 0.0234 55 H17 -4.2305 -3.7924 4.0120 H 1 noname 0.0234 56 H18 -5.9665 -3.7924 3.6192 H 1 noname 0.0234 57 H19 1.0893 8.1732 1.1576 H 1 noname 0.0454 58 H20 -0.7419 8.5428 1.4307 H 1 noname 0.0454 59 H21 -1.1634 5.5541 2.7225 H 1 noname 0.0454 60 H22 -0.0932 4.5082 1.5714 H 1 noname 0.0454 61 H23 0.9229 -3.0819 -0.2223 H 1 noname 0.0853 62 H24 -1.9158 -6.1805 1.0041 H 1 noname 0.0637 63 H25 1.0707 8.8558 3.3415 H 1 noname 0.0579 64 H26 -0.5910 8.0168 3.6564 H 1 noname 0.0579 65 H27 0.6747 4.8754 4.0007 H 1 noname 0.0579 66 H28 1.8442 5.3380 2.5926 H 1 noname 0.0579 67 H29 -0.2673 -7.9787 0.3547 H 1 noname 0.0656 68 H30 1.8699 -8.3483 -0.7858 H 1 noname 0.1257 69 H31 3.0976 -7.1020 -0.7858 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 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 4 39 1 44 6 40 1 45 10 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 18 50 1 55 21 51 1 56 24 52 1 57 24 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 35 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1