@MOLECULE 50349624 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 1.1433 -10.1173 -3.6812 O.2 1 noname -0.2544 2 C1 1.0645 -10.2436 -4.9223 C.2 1 noname 0.1202 3 N1 0.7376 -9.1000 -5.6941 N.3 1 noname -0.1234 4 N2 1.3059 -11.5180 -5.4818 N.3 1 noname -0.1232 5 C2 0.2073 -8.0012 -5.0812 C.2 1 noname -0.0020 6 C3 1.3882 -12.6237 -4.6800 C.2 1 noname -0.0049 7 C4 -0.8179 -8.1250 -4.0794 C.2 1 noname -0.0215 8 C5 0.7599 -6.7378 -5.4706 C.2 1 noname -0.0215 9 C6 2.3554 -13.5960 -5.0824 C.2 1 noname -0.0197 10 C7 0.5434 -12.7894 -3.5257 C.2 1 noname -0.0197 11 C8 -1.2605 -6.9601 -3.4252 C.2 1 noname -0.0104 12 C9 0.2993 -5.5650 -4.8064 C.2 1 noname -0.0104 13 C10 2.4736 -14.7859 -4.3164 C.2 1 noname -0.0094 14 C11 0.6439 -13.9621 -2.7522 C.2 1 noname -0.0094 15 C12 -0.7043 -5.6853 -3.7803 C.2 1 noname -0.0177 16 C13 1.5904 -14.9409 -3.1833 C.2 1 noname -0.0108 17 C14 -1.2075 -4.5307 -3.0998 C.2 1 noname 0.0919 18 C15 1.5477 -16.1721 -2.3856 C.2 1 noname 0.0145 19 N3 -0.8380 -3.2432 -3.3818 N.2 1 noname -0.2032 20 N4 -2.1407 -4.7100 -2.1248 N.2 1 noname -0.2215 21 O2 2.0989 -16.2277 -1.2651 O.2 1 noname -0.2950 22 N5 0.8250 -17.3659 -2.9481 N.3 1 noname -0.0662 23 C16 -1.3738 -2.1710 -2.7289 C.2 1 noname 0.1320 24 C17 -2.7168 -3.6795 -1.4605 C.2 1 noname 0.1087 25 C18 1.5717 -18.6222 -2.6299 C.3 1 noname 0.0189 26 C19 0.3961 -17.4403 -4.4022 C.3 1 noname 0.0189 27 O3 -0.9861 -0.9119 -3.0238 O.3 1 noname -0.2063 28 N6 -2.3136 -2.4110 -1.7689 N.2 1 noname -0.1900 29 N7 -3.6732 -3.9994 -0.5371 N.3 1 noname -0.0525 30 C20 2.8870 -18.8070 -3.4973 C.3 1 noname 0.0113 31 C21 1.5376 -17.7043 -5.4357 C.3 1 noname 0.0113 32 C22 0.1149 -0.5512 -2.2027 C.3 1 noname 0.0456 33 C23 -3.5511 -3.5126 0.8258 C.3 1 noname 0.0296 34 C24 -4.7043 -4.9629 -0.9053 C.3 1 noname 0.0296 35 N8 2.6781 -18.5430 -4.9480 N.3 1 noname -0.3037 36 C25 -3.8163 -4.6608 1.8585 C.3 1 noname 0.0600 37 C26 -4.6722 -6.1670 0.0922 C.3 1 noname 0.0600 38 C27 3.9251 -18.0616 -5.5403 C.3 1 noname -0.0132 39 O4 -3.7522 -5.9647 1.2067 O.3 1 noname -0.3786 40 H1 0.8844 -9.0677 -6.6929 H 1 noname 0.1385 41 H2 1.4223 -11.6414 -6.4774 H 1 noname 0.1385 42 H3 -1.2538 -9.0896 -3.8193 H 1 noname 0.0639 43 H4 1.5140 -6.6703 -6.2547 H 1 noname 0.0639 44 H5 2.9890 -13.4337 -5.9543 H 1 noname 0.0639 45 H6 -0.1758 -12.0232 -3.2360 H 1 noname 0.0639 46 H7 -2.0249 -7.0441 -2.6527 H 1 noname 0.0630 47 H8 0.7080 -4.5918 -5.0786 H 1 noname 0.0630 48 H9 3.2081 -15.5448 -4.5857 H 1 noname 0.0631 49 H10 0.0228 -14.1046 -1.8679 H 1 noname 0.0631 50 H11 1.8866 -18.5047 -1.5930 H 1 noname 0.0449 51 H12 0.8916 -19.4284 -2.9049 H 1 noname 0.0449 52 H13 -0.2626 -18.3072 -4.4547 H 1 noname 0.0449 53 H14 0.0090 -16.4471 -4.6299 H 1 noname 0.0449 54 H15 3.5940 -18.0424 -3.1752 H 1 noname 0.0443 55 H16 3.1615 -19.8605 -3.4438 H 1 noname 0.0443 56 H17 1.0917 -18.2898 -6.2397 H 1 noname 0.0443 57 H18 1.9843 -16.7337 -5.6513 H 1 noname 0.0443 58 H19 -0.1681 -0.6439 -1.1542 H 1 noname 0.0536 59 H20 0.9560 -1.2120 -2.4118 H 1 noname 0.0536 60 H21 0.4018 0.4794 -2.4118 H 1 noname 0.0536 61 H22 -2.5091 -3.2088 0.9260 H 1 noname 0.0459 62 H23 -4.3467 -2.7757 0.9359 H 1 noname 0.0459 63 H24 -5.6523 -4.4415 -0.7728 H 1 noname 0.0459 64 H25 -4.4194 -5.3341 -1.8898 H 1 noname 0.0459 65 H26 -2.9959 -4.6585 2.5762 H 1 noname 0.0580 66 H27 -4.8448 -4.5644 2.2062 H 1 noname 0.0580 67 H28 -5.6570 -6.2299 0.5553 H 1 noname 0.0580 68 H29 -4.2680 -7.0235 -0.4473 H 1 noname 0.0580 69 H30 4.6233 -17.7920 -4.7478 H 1 noname 0.0394 70 H31 4.3614 -18.8472 -6.1572 H 1 noname 0.0394 71 H32 3.7203 -17.1866 -6.1572 H 1 noname 0.0394 @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 22 26 1 28 23 27 1 29 23 28 2 30 24 29 1 31 24 28 1 32 25 30 1 33 26 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 35 1 39 33 36 1 40 34 37 1 41 35 38 1 42 36 39 1 43 37 39 1 44 3 40 1 45 4 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 11 46 1 51 12 47 1 52 13 48 1 53 14 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 36 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 38 71 1 @SUBSTRUCTURE 1 noname 1