@MOLECULE 50315758 80 84 1 SMALL USER_CHARGES @ATOM 1 F1 13.7200 -19.6047 -2.6424 F 1 noname -0.1692 2 C1 12.9796 -18.9470 -3.5905 C.3 1 noname 0.4043 3 F2 13.5760 -17.7483 -3.8856 F 1 noname -0.1692 4 F3 12.9065 -19.7127 -4.7254 F 1 noname -0.1692 5 C2 11.5693 -18.6963 -3.0527 C.3 1 noname 0.0078 6 N1 10.8078 -18.0199 -4.0278 N.3 1 noname -0.0026 7 C3 10.7094 -16.6902 -4.1624 C.2 1 noname 0.0872 8 C4 10.0538 -18.6017 -4.9848 C.2 1 noname -0.1009 9 N2 11.2987 -15.6816 -3.4708 N.2 1 noname -0.2566 10 C5 9.8590 -16.4199 -5.2178 C.2 1 noname -0.0385 11 C6 9.4404 -17.6321 -5.7677 C.2 1 noname -0.0283 12 C7 11.0746 -14.3606 -3.7750 C.2 1 noname 0.0640 13 C8 9.6009 -15.0745 -5.5352 C.2 1 noname 0.0416 14 N3 10.2113 -14.1177 -4.7848 N.2 1 noname -0.2673 15 C9 11.6800 -13.2382 -3.1368 C.2 1 noname -0.0181 16 N4 8.8864 -14.6131 -6.5740 N.3 1 noname -0.0896 17 C10 11.4101 -11.8813 -3.5611 C.2 1 noname -0.0124 18 C11 12.5843 -13.4790 -2.0431 C.2 1 noname -0.0124 19 C12 7.4704 -14.4235 -6.4763 C.3 1 noname 0.0281 20 C13 9.6433 -14.0965 -7.6681 C.3 1 noname 0.0281 21 C14 12.0263 -10.7759 -2.8994 C.2 1 noname -0.0219 22 C15 13.2062 -12.3863 -1.3736 C.2 1 noname -0.0219 23 C16 6.9535 -13.0981 -7.1665 C.3 1 noname 0.0599 24 C17 9.4027 -12.5485 -7.7760 C.3 1 noname 0.0599 25 C18 12.9131 -11.0543 -1.8138 C.2 1 noname -0.0039 26 O1 8.0149 -12.1323 -7.5378 O.3 1 noname -0.3786 27 N5 13.4951 -10.0265 -1.1809 N.3 1 noname -0.1235 28 C19 13.8124 -10.1318 0.1167 C.2 1 noname 0.1202 29 O2 13.5655 -11.1888 0.7367 O.2 1 noname -0.2544 30 N6 14.3944 -9.1041 0.7497 N.3 1 noname -0.1232 31 C20 14.7117 -9.2094 2.0473 C.2 1 noname -0.0050 32 C21 15.3154 -8.1433 2.7039 C.2 1 noname -0.0197 33 C22 14.4372 -10.3848 2.7368 C.2 1 noname -0.0197 34 C23 15.6446 -8.2526 4.0499 C.2 1 noname -0.0095 35 C24 14.7664 -10.4940 4.0828 C.2 1 noname -0.0095 36 C25 15.3701 -9.4279 4.7394 C.2 1 noname -0.0108 37 C26 15.6993 -9.5372 6.0854 C.2 1 noname 0.0134 38 O3 15.4524 -10.5941 6.7054 O.2 1 noname -0.2952 39 N7 16.2813 -8.5095 6.7184 N.3 1 noname -0.0693 40 C27 16.6152 -8.6203 8.0838 C.3 1 noname 0.0186 41 C28 16.5598 -7.3172 6.0190 C.3 1 noname -0.0054 42 C29 18.0349 -9.1746 8.2182 C.3 1 noname 0.0109 43 N8 18.3812 -9.2895 9.6340 N.3 1 noname -0.3080 44 C30 19.7378 -9.8191 9.7625 C.3 1 noname -0.0136 45 C31 17.4405 -10.1935 10.2939 C.3 1 noname -0.0136 46 H1 11.0791 -19.6610 -2.9219 H 1 noname 0.0567 47 H2 11.6437 -18.0045 -2.2137 H 1 noname 0.0567 48 H3 9.9560 -19.6806 -5.1058 H 1 noname 0.0792 49 H4 8.7799 -17.7874 -6.6207 H 1 noname 0.0644 50 H5 10.7318 -11.6887 -4.3924 H 1 noname 0.0630 51 H6 12.8001 -14.4971 -1.7191 H 1 noname 0.0630 52 H7 7.0546 -15.2674 -7.0267 H 1 noname 0.0459 53 H8 7.2919 -14.3303 -5.4051 H 1 noname 0.0459 54 H9 10.6859 -14.2655 -7.3990 H 1 noname 0.0459 55 H10 9.2251 -14.5731 -8.5547 H 1 noname 0.0459 56 H11 11.8261 -9.7514 -3.2131 H 1 noname 0.0639 57 H12 13.8901 -12.5652 -0.5440 H 1 noname 0.0639 58 H13 6.5096 -13.3900 -8.1183 H 1 noname 0.0580 59 H14 6.3547 -12.5688 -6.4254 H 1 noname 0.0580 60 H15 9.9680 -12.0812 -6.9696 H 1 noname 0.0580 61 H16 9.5961 -12.2673 -8.8112 H 1 noname 0.0580 62 H17 13.6945 -9.1725 -1.6818 H 1 noname 0.1385 63 H18 14.5939 -8.2501 0.2487 H 1 noname 0.1385 64 H19 15.5307 -7.2217 2.1633 H 1 noname 0.0639 65 H20 13.9638 -11.2208 2.2219 H 1 noname 0.0639 66 H21 16.1180 -7.4166 4.5648 H 1 noname 0.0631 67 H22 14.5512 -11.4157 4.6234 H 1 noname 0.0631 68 H23 16.6115 -7.5993 8.4655 H 1 noname 0.0449 69 H24 15.9228 -9.3570 8.4912 H 1 noname 0.0449 70 H25 16.7474 -6.5136 6.7311 H 1 noname 0.0399 71 H26 17.4402 -7.4606 5.3926 H 1 noname 0.0399 72 H27 15.7069 -7.0557 5.3926 H 1 noname 0.0399 73 H28 18.0291 -10.1919 7.8271 H 1 noname 0.0443 74 H29 18.7178 -8.4343 7.8013 H 1 noname 0.0443 75 H30 19.9908 -9.9179 10.8181 H 1 noname 0.0394 76 H31 19.7933 -10.7962 9.2826 H 1 noname 0.0394 77 H32 20.4407 -9.1381 9.2826 H 1 noname 0.0394 78 H33 17.5412 -10.0967 11.3749 H 1 noname 0.0394 79 H34 16.4229 -9.9371 9.9994 H 1 noname 0.0394 80 H35 17.6562 -11.2205 9.9994 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 10 11 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 39 40 1 45 39 41 1 46 40 42 1 47 42 43 1 48 43 44 1 49 43 45 1 50 5 46 1 51 5 47 1 52 8 48 1 53 11 49 1 54 17 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 20 54 1 59 20 55 1 60 21 56 1 61 22 57 1 62 23 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 27 62 1 67 30 63 1 68 32 64 1 69 33 65 1 70 34 66 1 71 35 67 1 72 40 68 1 73 40 69 1 74 41 70 1 75 41 71 1 76 41 72 1 77 42 73 1 78 42 74 1 79 44 75 1 80 44 76 1 81 44 77 1 82 45 78 1 83 45 79 1 84 45 80 1 @SUBSTRUCTURE 1 noname 1