@MOLECULE 50314324 78 85 1 SMALL USER_CHARGES @ATOM 1 O1 5.3531 -2.3085 -0.3147 O.2 1 noname -0.2814 2 C1 5.2477 -2.7900 -1.4634 C.2 1 noname 0.1034 3 C2 5.5403 -4.0717 -2.0332 C.2 1 noname 0.0282 4 C3 4.7883 -2.2740 -2.7159 C.2 1 noname 0.0581 5 C4 5.7140 -3.9412 -3.4257 C.2 1 noname 0.0458 6 C5 5.5320 -5.3205 -1.3878 C.2 1 noname 0.0207 7 O2 5.4649 -2.6668 -3.8120 O.3 1 noname -0.1846 8 C6 3.6637 -1.5534 -2.6860 C.2 1 noname 0.0299 9 C7 5.9943 -5.0318 -4.2861 C.2 1 noname -0.0014 10 C8 5.7566 -6.4375 -2.2274 C.2 1 noname -0.0134 11 C9 2.9478 -0.9181 -3.6650 C.2 1 noname -0.0167 12 C10 6.0075 -6.2932 -3.6492 C.2 1 noname -0.0026 13 N1 5.7103 -7.6073 -1.5421 N.3 1 noname -0.1269 14 C11 1.8552 -0.0751 -3.4478 C.2 1 noname -0.0332 15 C12 3.2693 -0.8517 -5.0252 C.2 1 noname -0.0980 16 C13 6.5152 -8.6501 -1.9883 C.2 1 noname 0.1204 17 C14 0.9948 0.2641 -2.3440 C.2 1 noname -0.0060 18 C15 1.6856 0.5792 -4.6774 C.2 1 noname 0.0771 19 N2 2.4914 0.0694 -5.6178 N.3 1 noname -0.0242 20 O3 7.2933 -8.4013 -2.9344 O.2 1 noname -0.2543 21 N3 6.5342 -9.9495 -1.4769 N.3 1 noname -0.1243 22 N4 0.9544 -0.4086 -1.1333 N.3 1 noname -0.1244 23 C16 0.1077 1.3788 -2.5168 C.2 1 noname -0.0622 24 N5 0.8067 1.6154 -4.7960 N.2 1 noname -0.2864 25 C17 2.5184 0.4327 -6.9799 C.3 1 noname -0.0597 26 C18 7.3479 -10.8538 -2.0479 C.2 1 noname -0.0216 27 C19 -0.3043 -1.0674 -0.7168 C.3 1 noname 0.0296 28 C20 2.1494 -0.3658 -0.2848 C.3 1 noname 0.0296 29 C21 0.0322 2.0536 -3.7574 C.2 1 noname -0.0080 30 C22 7.2294 -12.1063 -1.4141 C.2 1 noname 0.0191 31 C23 8.2486 -10.6554 -3.1651 C.2 1 noname -0.0182 32 C24 -0.3305 -1.4127 0.8174 C.3 1 noname 0.0712 33 C25 1.8831 -0.8650 1.1789 C.3 1 noname 0.0712 34 N6 7.9965 -13.0896 -1.9196 N.2 1 noname -0.2575 35 C26 9.0450 -11.6963 -3.6715 C.2 1 noname -0.0258 36 O4 0.5300 -0.4916 1.5330 O.3 1 noname -0.3721 37 C27 0.3500 -2.7592 1.1129 C.3 1 noname -0.0229 38 C28 1.8413 -2.4024 1.2920 C.3 1 noname -0.0229 39 C29 8.8648 -12.9094 -2.9663 C.2 1 noname 0.0252 40 N7 9.5728 -13.9849 -3.1978 N.3 1 noname -0.0971 41 C30 9.0742 -14.9687 -4.1381 C.3 1 noname 0.0281 42 C31 10.6293 -14.1676 -2.2187 C.3 1 noname 0.0281 43 C32 9.5479 -16.3767 -3.6852 C.3 1 noname 0.0599 44 C33 10.1406 -15.4347 -1.4439 C.3 1 noname 0.0599 45 O5 9.7415 -16.5728 -2.2637 O.3 1 noname -0.3786 46 H1 5.3637 -5.4157 -0.3151 H 1 noname 0.0648 47 H2 3.2557 -1.4683 -1.6788 H 1 noname 0.0658 48 H3 6.1846 -4.9102 -5.3524 H 1 noname 0.0651 49 H4 6.2144 -7.1688 -4.2645 H 1 noname 0.0640 50 H5 5.1055 -7.6975 -0.7383 H 1 noname 0.1385 51 H6 4.0230 -1.4375 -5.5513 H 1 noname 0.0798 52 H7 5.9609 -10.2347 -0.6958 H 1 noname 0.1385 53 H8 -0.5189 1.7185 -1.6922 H 1 noname 0.0655 54 H9 2.5305 -0.4666 -7.5957 H 1 noname 0.0436 55 H10 1.6329 1.0228 -7.2161 H 1 noname 0.0436 56 H11 3.4125 1.0228 -7.1809 H 1 noname 0.0436 57 H12 -1.0821 -0.3243 -0.8931 H 1 noname 0.0461 58 H13 -0.3201 -2.0122 -1.2600 H 1 noname 0.0461 59 H14 2.8415 -1.0704 -0.7459 H 1 noname 0.0461 60 H15 2.4078 0.6914 -0.2239 H 1 noname 0.0461 61 H16 -0.6226 2.9110 -3.9130 H 1 noname 0.0840 62 H17 6.5718 -12.3062 -0.5681 H 1 noname 0.0857 63 H18 8.3306 -9.6805 -3.6456 H 1 noname 0.0641 64 H19 -1.3633 -1.3598 1.1620 H 1 noname 0.0616 65 H20 2.6305 -0.4248 1.8390 H 1 noname 0.0616 66 H21 9.7248 -11.5763 -4.5150 H 1 noname 0.0656 67 H22 -0.0261 -3.1195 2.0704 H 1 noname 0.0294 68 H23 0.2585 -3.3812 0.2225 H 1 noname 0.0294 69 H24 2.3881 -2.8145 0.4439 H 1 noname 0.0294 70 H25 2.1296 -2.6703 2.3085 H 1 noname 0.0294 71 H26 7.9880 -14.9339 -4.0545 H 1 noname 0.0459 72 H27 9.5552 -14.7395 -5.0890 H 1 noname 0.0459 73 H28 11.5401 -14.4078 -2.7672 H 1 noname 0.0459 74 H29 10.6056 -13.3049 -1.5529 H 1 noname 0.0459 75 H30 8.7457 -17.0709 -3.9355 H 1 noname 0.0580 76 H31 10.5437 -16.5204 -4.1045 H 1 noname 0.0580 77 H32 10.9953 -15.8058 -0.8783 H 1 noname 0.0580 78 H33 9.2250 -15.1514 -0.9248 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 32 37 1 41 33 38 1 42 33 36 1 43 34 39 2 44 35 39 1 45 37 38 1 46 39 40 1 47 40 41 1 48 40 42 1 49 41 43 1 50 42 44 1 51 43 45 1 52 44 45 1 53 6 46 1 54 8 47 1 55 9 48 1 56 12 49 1 57 13 50 1 58 15 51 1 59 21 52 1 60 23 53 1 61 25 54 1 62 25 55 1 63 25 56 1 64 27 57 1 65 27 58 1 66 28 59 1 67 28 60 1 68 29 61 1 69 30 62 1 70 31 63 1 71 32 64 1 72 33 65 1 73 35 66 1 74 37 67 1 75 37 68 1 76 38 69 1 77 38 70 1 78 41 71 1 79 41 72 1 80 42 73 1 81 42 74 1 82 43 75 1 83 43 76 1 84 44 77 1 85 44 78 1 @SUBSTRUCTURE 1 noname 1