@MOLECULE 50306630 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 3.0808 -13.2294 10.8607 O.2 1 noname -0.2749 2 C1 2.9272 -12.1173 10.3110 C.2 1 noname 0.0375 3 N1 3.9952 -11.3692 10.0024 N.3 1 noname -0.1344 4 N2 1.6944 -11.6733 10.0304 N.3 1 noname -0.0607 5 C2 3.8305 -10.1771 9.4131 C.2 1 noname -0.0033 6 C3 0.6057 -12.0567 10.8401 C.3 1 noname -0.0076 7 C4 4.7915 -9.1558 9.6625 C.2 1 noname -0.0222 8 C5 2.7012 -9.9868 8.5644 C.2 1 noname -0.0222 9 C6 4.6082 -7.8820 9.0333 C.2 1 noname -0.0118 10 C7 2.5257 -8.7120 7.9402 C.2 1 noname -0.0118 11 C8 3.4717 -7.6620 8.1766 C.2 1 noname -0.0184 12 C9 3.2815 -6.4032 7.5334 C.2 1 noname 0.0746 13 N3 2.2232 -6.1730 6.6872 N.2 1 noname -0.2583 14 N4 4.1754 -5.3878 7.7184 N.2 1 noname -0.2427 15 C10 2.0416 -5.0185 5.9779 C.2 1 noname 0.0577 16 C11 4.0622 -4.2264 7.0290 C.2 1 noname 0.1132 17 N5 0.9936 -4.8528 5.1460 N.3 1 noname -0.0864 18 C12 3.0388 -4.0331 6.1177 C.2 1 noname -0.0166 19 N6 4.8096 -3.1370 7.0069 N.3 1 noname 0.0477 20 C13 0.0565 -3.7504 5.4099 C.3 1 noname 0.0310 21 C14 0.9363 -5.7735 4.0140 C.3 1 noname 0.0310 22 C15 3.2557 -2.8099 5.4838 C.2 1 noname 0.0335 23 N7 4.3623 -2.3428 6.0821 N.2 1 noname -0.2884 24 C16 5.8653 -2.8706 7.9190 C.3 1 noname -0.0056 25 C17 -0.8391 -3.4654 4.1595 C.3 1 noname 0.0713 26 C18 -0.0730 -5.2727 2.9319 C.3 1 noname 0.0713 27 C19 7.1902 -3.6382 7.5207 C.3 1 noname -0.0300 28 C20 5.9415 -1.3250 8.2066 C.3 1 noname -0.0300 29 O2 -0.1070 -3.8232 2.9595 O.3 1 noname -0.3721 30 C21 -2.0388 -4.4257 4.0983 C.3 1 noname -0.0229 31 C22 -1.5226 -5.6393 3.2950 C.3 1 noname -0.0229 32 C23 8.4852 -2.8046 7.7253 C.3 1 noname -0.0249 33 C24 6.9584 -0.6640 7.2585 C.3 1 noname -0.0249 34 C25 8.3814 -1.3096 7.2854 C.3 1 noname 0.0574 35 O3 9.2449 -0.5187 8.0887 O.3 1 noname -0.3813 36 C26 10.5827 -0.9673 7.9290 C.3 1 noname 0.0359 37 H1 4.9244 -11.7039 10.2139 H 1 noname 0.1384 38 H2 1.5888 -11.0661 9.2302 H 1 noname 0.1320 39 H3 0.8818 -11.9595 11.8901 H 1 noname 0.0397 40 H4 -0.2488 -11.4140 10.6282 H 1 noname 0.0397 41 H5 0.3423 -13.0929 10.6282 H 1 noname 0.0397 42 H6 5.6432 -9.3436 10.3163 H 1 noname 0.0639 43 H7 1.9899 -10.7956 8.3970 H 1 noname 0.0639 44 H8 5.3302 -7.0839 9.2057 H 1 noname 0.0630 45 H9 1.6718 -8.5407 7.2849 H 1 noname 0.0630 46 H10 -0.5955 -4.1103 6.2058 H 1 noname 0.0462 47 H11 0.6821 -2.8728 5.5728 H 1 noname 0.0462 48 H12 1.9328 -5.7468 3.5732 H 1 noname 0.0462 49 H13 0.5460 -6.7054 4.4230 H 1 noname 0.0462 50 H14 2.6843 -2.3243 4.6926 H 1 noname 0.0865 51 H15 5.5503 -3.3373 8.8523 H 1 noname 0.0527 52 H16 -1.1202 -2.4123 4.1665 H 1 noname 0.0616 53 H17 0.2399 -5.6564 1.9609 H 1 noname 0.0616 54 H18 7.2732 -4.4786 8.2098 H 1 noname 0.0287 55 H19 7.1262 -3.8177 6.4475 H 1 noname 0.0287 56 H20 4.9686 -0.9041 7.9529 H 1 noname 0.0287 57 H21 6.3407 -1.2064 9.2139 H 1 noname 0.0287 58 H22 -2.2483 -4.7612 5.1140 H 1 noname 0.0294 59 H23 -2.8207 -3.9439 3.5113 H 1 noname 0.0294 60 H24 -2.0939 -5.6947 2.3683 H 1 noname 0.0294 61 H25 -1.4905 -6.4966 3.9675 H 1 noname 0.0294 62 H26 8.6515 -2.7844 8.8024 H 1 noname 0.0293 63 H27 9.2285 -3.2549 7.0675 H 1 noname 0.0293 64 H28 6.5706 -0.8334 6.2540 H 1 noname 0.0293 65 H29 7.0828 0.3530 7.6304 H 1 noname 0.0293 66 H30 8.7633 -1.2606 6.2657 H 1 noname 0.0602 67 H31 11.0345 -1.1188 8.9092 H 1 noname 0.0529 68 H32 10.5872 -1.9075 7.3775 H 1 noname 0.0529 69 H33 11.1531 -0.2199 7.3775 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 24 19 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 34 32 1 39 33 34 1 40 34 35 1 41 35 36 1 42 3 37 1 43 4 38 1 44 6 39 1 45 6 40 1 46 6 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 10 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 21 49 1 55 22 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 28 56 1 62 28 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 34 66 1 72 36 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1