@MOLECULE residue 'BFS' 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 106.2030 91.4260 27.8990 C.ar 1 BFS173 -0.2150 2 C2 107.3920 92.1350 27.9490 C.ar 1 BFS173 0.2033 3 C3 107.8140 92.8620 26.8340 C.ar 1 BFS173 -0.1587 4 C4 107.0730 92.8440 25.6530 C.ar 1 BFS173 -0.1007 5 C5 105.8890 92.1240 25.6000 C.ar 1 BFS173 0.0717 6 C6 105.4580 91.4150 26.7100 C.ar 1 BFS173 -0.1031 7 C7 105.6970 90.6680 29.1150 C.2 1 BFS173 0.6933 8 C8 104.0070 89.2740 30.1740 C.3 1 BFS173 0.1439 9 C9 104.1090 87.7380 30.0560 C.3 1 BFS173 -0.1063 10 C10 102.5450 89.6970 30.3250 C.ar 1 BFS173 -0.0859 11 C11 102.0170 90.0380 31.5930 C.ar 1 BFS173 -0.1176 12 C12 100.6850 90.4560 31.7210 C.ar 1 BFS173 -0.1000 13 C13 99.8710 90.5260 30.5890 C.ar 1 BFS173 -0.0247 14 C14 100.3870 90.1900 29.3250 C.ar 1 BFS173 -0.1008 15 C15 101.7110 89.7590 29.1990 C.ar 1 BFS173 -0.1274 16 N1 104.5840 89.9100 29.0180 N.am 1 BFS173 -0.5554 17 O1 106.3090 90.7640 30.1590 O.2 1 BFS173 -0.6512 18 O2 108.1420 92.1180 29.0970 O.3 1 BFS173 -0.4998 19 F1 105.1720 92.1220 24.5010 F 1 BFS173 -0.1388 20 Br1 98.1230 91.0540 30.7640 Br 1 BFS173 -0.0840 21 H1 104.1330 89.7750 28.1360 H 1 BFS173 0.3116 22 H2 103.6910 87.2720 30.9610 H 1 BFS173 0.0519 23 H3 103.5440 87.3990 29.1750 H 1 BFS173 0.0386 24 H4 105.1640 87.4470 29.9480 H 1 BFS173 0.0513 25 H5 104.5660 89.5900 31.0670 H 1 BFS173 0.1012 26 H6 102.1000 89.4670 28.2120 H 1 BFS173 0.1291 27 H7 104.5230 90.8380 26.6580 H 1 BFS173 0.1416 28 H8 99.7480 90.2660 28.4330 H 1 BFS173 0.1479 29 H9 107.4250 93.3970 24.7700 H 1 BFS173 0.1560 30 H10 100.2830 90.7270 32.7080 H 1 BFS173 0.1497 31 H11 108.7390 93.4540 26.8880 H 1 BFS173 0.1621 32 H12 102.6570 89.9750 32.4850 H 1 BFS173 0.1436 33 H13 107.5430 91.9740 29.8850 H 1 BFS173 0.4728 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 4 5 ar 8 5 6 ar 9 5 19 1 10 7 16 am 11 7 17 2 12 8 9 1 13 8 10 1 14 8 16 1 15 10 11 ar 16 10 15 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 13 20 1 21 14 15 ar 22 16 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 8 25 1 27 15 26 1 28 6 27 1 29 14 28 1 30 4 29 1 31 12 30 1 32 3 31 1 33 11 32 1 34 18 33 1 @MOLECULE ceftolozane 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.0487 2.0865 -0.4814 C.3 1 <0> -0.0908 2 C2 -4.3974 1.4029 0.7207 C.3 1 <0> 0.0183 3 C3 -3.0542 2.0798 1.0176 C.3 1 <0> -0.0808 4 C4 -5.1969 1.5064 2.0476 C.2 1 <0> 0.9267 5 O1 -6.1882 2.3012 2.0580 O.co2 1 <0> -0.8059 6 O2 -4.7808 0.8191 3.0317 O.co2 1 <0> -0.7980 7 O3 -4.0832 0.0262 0.4051 O.3 1 <0> -0.1929 8 N1 -5.2449 -0.6992 0.0916 N.2 1 <0> -0.2314 9 C5 -4.9799 -1.9446 -0.2008 C.2 1 <0> 0.1816 10 C6 -6.0861 -2.8550 -0.5034 C.2 1 <0> 0.6128 11 N2 -5.8499 -4.1382 -1.0294 N.2 1 <0> -0.7179 12 C7 -6.9919 -4.7574 -1.2138 C.2 1 <0> 0.6209 13 S1 -8.3233 -3.7731 -0.7429 S.3 1 <0> 0.0231 14 N3 -7.3658 -2.4876 -0.3010 N.2 1 <0> -0.4885 15 N4 -7.1109 -5.9940 -1.7015 N.pl3 1 <0> -0.8976 16 C8 -3.5511 -2.4723 -0.3113 C.2 1 <0> 0.6043 17 O4 -3.1794 -3.4310 0.3525 O.2 1 <0> -0.5602 18 N5 -2.7734 -1.7800 -1.2143 N.am 1 <0> -0.5571 19 C9 -1.3225 -2.0293 -1.4215 C.3 1 <0> 0.0864 20 H1 -1.1338 -3.0118 -1.8681 H 1 <0> 0.1102 21 C10 -0.5332 -0.8767 -2.1301 C.3 1 <0> 0.1091 22 H2 0.2199 -1.2392 -2.8422 H 1 <0> 0.0886 23 N6 0.0255 -0.5676 -0.8392 N.am 1 <0> -0.3846 24 C11 -0.3690 -1.6964 -0.2038 C.2 1 <0> 0.6977 25 O5 -0.1120 -2.1445 0.8907 O.2 1 <0> -0.5269 26 C12 0.7456 0.5411 -0.5258 C.2 1 <0> 0.0983 27 C13 0.7557 1.6179 -1.3523 C.2 1 <0> -0.3215 28 C14 -0.0781 1.7105 -2.6157 C.3 1 <0> 0.0526 29 S2 -1.4786 0.5603 -2.7059 S.3 1 <0> -0.2328 30 C15 1.5803 2.8796 -1.0815 C.3 1 <0> 0.0955 31 N7 2.9959 2.5738 -0.9986 N.pl3 1 <0> -0.0331 32 C16 3.7133 2.4676 0.1766 C.2 1 <0> 0.0308 33 C17 4.8949 1.6651 -0.0648 C.2 1 <0> -0.1067 34 C18 4.9982 1.4434 -1.4524 C.2 1 <0> 0.2557 35 N8 3.8504 1.9947 -2.0298 N.pl3 1 <0> -0.0966 36 C19 3.5418 2.0052 -3.4388 C.3 1 <0> 0.0219 37 N9 5.9296 0.7730 -2.1571 N.pl3 1 <0> -0.8408 38 N10 5.7131 1.0264 0.8529 N.am 1 <0> -0.3782 39 C20 5.4206 0.9974 2.1926 C.2 1 <0> 0.7494 40 O6 4.8468 1.8921 2.8092 O.2 1 <0> -0.5745 41 N11 5.7116 -0.2155 2.7578 N.am 1 <0> -0.5822 42 C21 5.2095 -0.5900 4.0689 C.3 1 <0> 0.0826 43 C22 3.6757 -0.6980 4.1562 C.3 1 <0> 0.0905 44 N12 3.1406 -1.5372 3.0718 N.4 1 <0> -0.8838 45 C23 1.4588 0.6087 0.8449 C.2 1 <0> 0.8965 46 O7 2.3898 -0.2310 1.0322 O.co2 1 <0> -0.8824 47 O8 1.1421 1.5952 1.5695 O.co2 1 <0> -0.7150 48 H3 -6.0509 1.6893 -0.6768 H 1 <0> 0.0638 49 H4 -4.4627 1.9157 -1.3925 H 1 <0> -0.0030 50 H5 -5.1440 3.1678 -0.3337 H 1 <0> 0.0541 51 H6 -2.4950 1.5495 1.7975 H 1 <0> 0.0622 52 H7 -3.1799 3.1220 1.3316 H 1 <0> 0.0557 53 H8 -2.4108 2.0695 0.1296 H 1 <0> -0.0026 54 H9 -6.2967 -6.5440 -1.9606 H 1 <0> 0.4101 55 H10 -8.0071 -6.4544 -1.8310 H 1 <0> 0.4036 56 H11 -3.1940 -0.9378 -1.6077 H 1 <0> 0.3396 57 H12 -0.5037 2.7159 -2.7051 H 1 <0> 0.0956 58 H13 0.5655 1.5495 -3.4876 H 1 <0> 0.0359 59 H14 1.2443 3.4112 -0.1881 H 1 <0> 0.1295 60 H15 1.4762 3.5942 -1.9076 H 1 <0> 0.0743 61 H16 3.3234 2.8133 1.1243 H 1 <0> 0.2712 62 H17 3.0928 1.0456 -3.6983 H 1 <0> 0.0807 63 H18 2.8546 2.8247 -3.6479 H 1 <0> 0.0981 64 H19 4.4599 2.1598 -4.0098 H 1 <0> 0.0585 65 H20 5.9101 0.6137 -3.1671 H 1 <0> 0.4537 66 H21 6.7597 0.3517 -1.7339 H 1 <0> 0.4603 67 H22 6.4089 0.3865 0.4903 H 1 <0> 0.2880 68 H23 6.2128 -0.9023 2.2071 H 1 <0> 0.3159 69 H24 5.5734 0.1334 4.8045 H 1 <0> 0.0800 70 H25 5.6562 -1.5626 4.3036 H 1 <0> 0.0622 71 H26 3.1798 0.2693 4.0860 H 1 <0> 0.1443 72 H27 3.3936 -1.1810 5.0950 H 1 <0> 0.0874 73 H28 3.0633 -1.0052 2.1745 H 1 <0> 0.5352 74 H29 2.1701 -1.8212 3.2256 H 1 <0> 0.4527 75 H30 3.6743 -2.3789 2.8571 H 1 <0> 0.4197 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 2 7 1 7 7 8 1 8 8 9 2 9 9 10 1 10 10 14 2 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 12 15 1 16 9 16 1 17 16 17 2 18 16 18 am 19 18 19 1 20 19 20 1 21 19 24 1 22 19 21 1 23 21 22 1 24 21 29 1 25 21 23 1 26 23 24 am 27 24 25 2 28 23 26 1 29 26 27 2 30 27 28 1 31 28 29 1 32 27 30 1 33 30 31 1 34 31 35 1 35 31 32 2 36 32 33 1 37 33 34 2 38 34 35 1 39 35 36 1 40 34 37 1 41 33 38 1 42 38 39 am 43 39 40 2 44 39 41 am 45 41 42 1 46 42 43 1 47 43 44 1 48 26 45 1 49 45 46 2 50 45 47 1 51 1 48 1 52 1 49 1 53 1 50 1 54 3 51 1 55 3 52 1 56 3 53 1 57 15 54 1 58 15 55 1 59 18 56 1 60 28 57 1 61 28 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 36 62 1 66 36 63 1 67 36 64 1 68 37 65 1 69 37 66 1 70 38 67 1 71 41 68 1 72 42 69 1 73 42 70 1 74 43 71 1 75 43 72 1 76 44 73 1 77 44 74 1 78 44 75 1