@MOLECULE 50308785 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 11.0136 -3.5258 1.3051 O.2 1 noname -0.2544 2 C1 11.2838 -4.7332 1.1268 C.2 1 noname 0.1202 3 N1 10.2967 -5.6206 0.9432 N.3 1 noname -0.1235 4 N2 12.5606 -5.1400 1.1192 N.3 1 noname -0.1233 5 C2 9.0200 -5.2138 0.9508 C.2 1 noname -0.0032 6 C3 13.5476 -4.2526 1.3028 C.2 1 noname -0.0054 7 C4 8.0142 -6.1284 1.3995 C.2 1 noname -0.0218 8 C5 8.7240 -3.8839 0.5096 C.2 1 noname -0.0218 9 C6 14.8720 -4.6746 1.2949 C.2 1 noname -0.0198 10 C7 13.2472 -2.9100 1.5011 C.2 1 noname -0.0198 11 C8 6.6557 -5.6973 1.4107 C.2 1 noname -0.0117 12 C9 7.3607 -3.4641 0.5256 C.2 1 noname -0.0117 13 C10 15.8959 -3.7540 1.4854 C.2 1 noname -0.0099 14 C11 14.2711 -1.9894 1.6915 C.2 1 noname -0.0099 15 C12 6.3163 -4.3635 0.9783 C.2 1 noname -0.0180 16 C13 15.5955 -2.4114 1.6837 C.2 1 noname -0.0110 17 C14 4.9446 -3.9662 1.0131 C.2 1 noname 0.0790 18 C15 16.6194 -1.4909 1.8741 C.2 1 noname 0.0102 19 N3 4.6523 -2.6900 0.6568 N.2 1 noname -0.2469 20 N4 3.8856 -4.7715 1.3585 N.2 1 noname -0.2314 21 O2 16.3492 -0.2835 2.0524 O.2 1 noname -0.2965 22 N5 17.8961 -1.8977 1.8665 N.3 1 noname -0.0783 23 C16 3.3995 -2.1847 0.5782 C.2 1 noname 0.0924 24 C17 2.6067 -4.3057 1.3257 C.2 1 noname 0.1484 25 C18 18.9348 -0.9639 2.0597 C.3 1 noname 0.0002 26 N6 3.3104 -0.9437 0.0559 N.3 1 noname -0.0765 27 C19 2.3284 -3.0187 0.9303 C.2 1 noname 0.0329 28 N7 1.4284 -4.8698 1.6013 N.3 1 noname 0.0746 29 C20 20.2840 -1.6834 2.0060 C.3 1 noname -0.0522 30 C21 3.2730 0.2302 0.9116 C.3 1 noname 0.0282 31 C22 3.5371 -0.8362 -1.3728 C.3 1 noname 0.0282 32 N8 1.0026 -2.8555 0.9539 N.2 1 noname -0.1448 33 N9 0.5054 -3.9826 1.3673 N.2 1 noname -0.2137 34 C23 1.2218 -6.1864 2.0617 C.3 1 noname -0.0043 35 C24 4.1569 1.4108 0.3840 C.3 1 noname 0.0599 36 C25 4.8618 -0.0553 -1.6036 C.3 1 noname 0.0599 37 C26 0.3505 -6.9463 1.0596 C.3 1 noname -0.0473 38 O3 5.0913 1.0557 -0.6923 O.3 1 noname -0.3786 39 H1 10.5151 -6.5962 0.7991 H 1 noname 0.1385 40 H2 12.7789 -6.1155 0.9751 H 1 noname 0.1385 41 H3 8.2779 -7.1342 1.7265 H 1 noname 0.0639 42 H4 9.5125 -3.2115 0.1718 H 1 noname 0.0639 43 H5 15.1076 -5.7274 1.1395 H 1 noname 0.0639 44 H6 12.2087 -2.5790 1.5072 H 1 noname 0.0639 45 H7 5.8799 -6.3844 1.7484 H 1 noname 0.0630 46 H8 7.1168 -2.4556 0.1918 H 1 noname 0.0630 47 H9 16.9344 -4.0850 1.4792 H 1 noname 0.0631 48 H10 14.0355 -0.9366 1.8470 H 1 noname 0.0631 49 H11 18.0708 -2.8815 1.7192 H 1 noname 0.1313 50 H12 18.8765 -0.2871 1.2072 H 1 noname 0.0430 51 H13 18.7940 -0.5808 3.0704 H 1 noname 0.0430 52 H14 20.6361 -1.8712 3.0203 H 1 noname 0.0243 53 H15 20.1697 -2.6311 1.4798 H 1 noname 0.0243 54 H16 21.0072 -1.0605 1.4798 H 1 noname 0.0243 55 H17 2.2349 0.5607 0.8766 H 1 noname 0.0459 56 H18 3.7069 -0.1047 1.8537 H 1 noname 0.0459 57 H19 3.6782 -1.8567 -1.7286 H 1 noname 0.0459 58 H20 2.7156 -0.2329 -1.7592 H 1 noname 0.0459 59 H21 2.2096 -6.6471 2.0710 H 1 noname 0.0488 60 H22 0.6601 -6.0825 2.9901 H 1 noname 0.0488 61 H23 3.4796 2.1313 -0.0746 H 1 noname 0.0580 62 H24 4.8004 1.7162 1.2090 H 1 noname 0.0580 63 H25 5.6772 -0.7473 -1.3930 H 1 noname 0.0580 64 H26 4.7849 0.4142 -2.5843 H 1 noname 0.0580 65 H27 -0.3637 -7.5692 1.5982 H 1 noname 0.0247 66 H28 -0.1877 -6.2348 0.4333 H 1 noname 0.0247 67 H29 0.9822 -7.5763 0.4333 H 1 noname 0.0247 @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 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 1 30 24 27 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 30 35 1 38 31 36 1 39 32 33 2 40 34 37 1 41 35 38 1 42 36 38 1 43 3 39 1 44 4 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 22 49 1 54 25 50 1 55 25 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1