@MOLECULE 116106 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4348 -4.6692 5.7848 Cl 1 noname -0.0713 2 C1 0.3966 -3.3479 5.9341 C.2 1 noname 0.0352 3 C2 0.8348 -2.0067 5.7350 C.2 1 noname 0.0289 4 C3 -0.9751 -3.4931 6.2670 C.2 1 noname 0.0134 5 C4 2.2170 -1.9133 5.2508 C.2 1 noname 0.0272 6 C5 -0.0023 -0.8527 5.9086 C.2 1 noname -0.0008 7 C6 -1.8832 -2.3682 6.4070 C.2 1 noname -0.0047 8 O1 2.8606 -2.9652 5.0465 O.2 1 noname -0.2925 9 N1 2.8712 -0.6107 4.9974 N.3 1 noname -0.0601 10 C7 -1.3614 -1.0482 6.2366 C.2 1 noname -0.0162 11 C8 -3.2926 -2.5131 6.7321 C.2 1 noname 0.0475 12 C9 4.2181 -0.4725 5.5857 C.3 1 noname 0.0625 13 C10 2.2978 0.5600 4.2501 C.3 1 noname 0.0228 14 N2 -4.0743 -1.3626 6.8030 N.2 1 noname -0.2227 15 C11 -3.9532 -3.7599 7.0010 C.2 1 noname 0.0402 16 C12 4.0892 0.6845 6.4889 C.2 1 noname -0.0341 17 C13 2.2227 1.7866 5.2225 C.3 1 noname 0.0306 18 C14 -5.3991 -1.3691 7.1156 C.2 1 noname 0.0454 19 C15 -3.3903 -4.9301 6.9795 C.1 1 noname -0.0101 20 C16 -5.3249 -3.7462 7.3240 C.2 1 noname 0.0369 21 N3 4.7704 0.8611 7.6233 N.2 1 noname -0.2327 22 N4 3.1861 1.6781 6.3027 N.3 1 noname -0.0367 23 N5 -5.9954 -2.5644 7.3716 N.2 1 noname -0.2313 24 C17 -2.7319 -5.9231 6.9217 C.1 1 noname -0.0269 25 C18 -6.0234 -4.9966 7.6067 C.3 1 noname 0.0467 26 C19 4.2972 1.9905 8.1729 C.2 1 noname 0.0111 27 C20 3.2991 2.5124 7.3464 C.2 1 noname -0.0688 28 C21 -1.9894 -6.9976 6.8548 C.2 1 noname -0.0258 29 C22 -7.1651 -5.1807 6.6049 C.3 1 noname -0.0597 30 C23 -0.7444 -7.0768 7.5504 C.2 1 noname 0.0129 31 C24 -2.4886 -8.1094 6.1116 C.2 1 noname -0.0243 32 N6 -0.0832 -8.2816 7.4544 N.2 1 noname -0.2633 33 C25 -1.7792 -9.3350 6.0369 C.2 1 noname -0.0315 34 C26 -0.5413 -9.3802 6.7463 C.2 1 noname 0.0173 35 N7 0.1891 -10.5035 6.7268 N.3 1 noname -0.1209 36 H1 -1.3451 -4.5068 6.4208 H 1 noname 0.0645 37 H2 0.3886 0.1581 5.7930 H 1 noname 0.0631 38 H3 -2.0082 -0.1793 6.3583 H 1 noname 0.0629 39 H4 4.4115 -1.3549 6.1956 H 1 noname 0.0516 40 H5 4.9082 -0.2000 4.7872 H 1 noname 0.0516 41 H6 3.0155 0.8026 3.4664 H 1 noname 0.0452 42 H7 1.2767 0.2833 3.9873 H 1 noname 0.0452 43 H8 2.5282 2.6709 4.6632 H 1 noname 0.0486 44 H9 1.2494 1.7609 5.7124 H 1 noname 0.0486 45 H10 -5.9681 -0.4404 7.1598 H 1 noname 0.1061 46 H11 -5.2988 -5.7914 7.4297 H 1 noname 0.0329 47 H12 -6.4684 -4.8748 8.5942 H 1 noname 0.0329 48 H13 4.6564 2.4060 9.1144 H 1 noname 0.0853 49 H14 2.7086 3.4171 7.4913 H 1 noname 0.0808 50 H15 -8.1005 -5.3315 7.1437 H 1 noname 0.0234 51 H16 -7.2458 -4.2922 5.9786 H 1 noname 0.0234 52 H17 -6.9625 -6.0495 5.9786 H 1 noname 0.0234 53 H18 -0.3188 -6.2559 8.1276 H 1 noname 0.0853 54 H19 -3.4392 -8.0200 5.5858 H 1 noname 0.0637 55 H20 -2.1600 -10.1857 5.4718 H 1 noname 0.0656 56 H21 -0.2690 -11.4036 6.7195 H 1 noname 0.1257 57 H22 1.1976 -10.4500 6.7195 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 2 22 16 22 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 27 2 33 28 30 2 34 28 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 33 55 1 60 35 56 1 61 35 57 1 @SUBSTRUCTURE 1 noname 1