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TITLE 7043848_molecule_0_1_6
REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
HETATM 1 Fe1 UNK 0 4.781 17.798 5.309 1.00 1.98 Fe3+
ANISOU 1 Fe1 UNK 0 246 268 262 0 132 0
HETATM 2 N2 UNK 0 4.953 17.762 3.418 1.00 2.65 N1-
ANISOU 2 N2 UNK 0 390 350 260 10 130 40
HETATM 3 N1 UNK 0 3.512 16.312 4.982 1.00 2.46 N
ANISOU 3 N1 UNK 0 250 260 440 0 170 40
HETATM 4 N4 UNK 0 6.171 19.186 5.425 1.00 3.51 N
ANISOU 4 N4 UNK 0 470 450 510 -30 310 -90
HETATM 5 C7 UNK 0 5.365 18.820 2.668 1.00 2.42 C
ANISOU 5 C7 UNK 0 270 390 260 20 120 -10
HETATM 6 C12 UNK 0 6.032 19.891 3.329 1.00 3.08 C
ANISOU 6 C12 UNK 0 320 510 390 90 210 0
HETATM 7 N3 UNK 0 6.513 19.986 4.632 1.00 4.46 N
ANISOU 7 N3 UNK 0 520 720 400 260 150 60
HETATM 8 C13 UNK 0 6.910 19.549 6.760 1.00 3.30 C
ANISOU 8 C13 UNK 0 420 630 300 210 250 100
HETATM 9 C1 UNK 0 2.707 15.711 5.860 1.00 3.34 C
ANISOU 9 C1 UNK 0 460 200 760 70 410 50
HETATM 10 C14 UNK 0 7.673 18.569 7.310 1.00 2.79 C
ANISOU 10 C14 UNK 0 280 500 340 -100 190 -100
HETATM 11 O1 UNK 0 4.772 16.216 1.692 1.00 6.63 O
ANISOU 11 O1 UNK 0 1480 550 280 -220 190 -90
HETATM 12 C5 UNK 0 3.640 15.794 3.749 1.00 3.19 C
ANISOU 12 C5 UNK 0 370 360 330 0 10 0
HETATM 13 C15 UNK 0 8.274 18.767 8.525 1.00 2.91 C
ANISOU 13 C15 UNK 0 240 550 300 50 110 110
HETATM 14 C8 UNK 0 5.128 18.979 1.304 1.00 3.02 C
ANISOU 14 C8 UNK 0 340 490 300 30 120 50
HETATM 15 C16 UNK 0 8.083 19.993 9.175 1.00 4.18 C
ANISOU 15 C16 UNK 0 340 970 280 -230 120 -250
HETATM 16 C9 UNK 0 5.471 20.152 0.664 1.00 3.81 C
ANISOU 16 C9 UNK 0 540 610 340 40 220 50
HETATM 17 C11 UNK 0 6.403 21.059 2.630 1.00 3.99 C
ANISOU 17 C11 UNK 0 460 520 620 -80 310 -30
HETATM 18 C6 UNK 0 4.513 16.587 2.809 1.00 3.83 C
ANISOU 18 C6 UNK 0 580 370 370 -40 80 -30
HETATM 19 C10 UNK 0 6.098 21.183 1.318 1.00 4.23 C
ANISOU 19 C10 UNK 0 690 550 590 30 480 100
HETATM 20 C17 UNK 0 7.314 20.974 8.581 1.00 4.90 C
ANISOU 20 C17 UNK 0 700 440 1020 -100 660 -210
HETATM 21 C2 UNK 0 1.947 14.568 5.459 1.00 4.66 C
ANISOU 21 C2 UNK 0 520 340 1120 60 540 140
HETATM 22 C18 UNK 0 6.742 20.747 7.360 1.00 4.05 C
ANISOU 22 C18 UNK 0 510 600 470 130 250 170
HETATM 23 C4 UNK 0 2.978 14.690 3.315 1.00 4.66 C
ANISOU 23 C4 UNK 0 580 340 630 -50 60 -50
HETATM 24 C3 UNK 0 2.096 14.097 4.189 1.00 4.97 C
ANISOU 24 C3 UNK 0 350 330 1070 -80 180 -60
HETATM 25 N2 UNK 0 4.609 17.762 7.200 1.00 2.65 N1-
ANISOU 25 N2 UNK 0 390 350 260 10 130 40
HETATM 26 N1 UNK 0 6.050 16.312 5.636 1.00 2.46 N
ANISOU 26 N1 UNK 0 250 260 440 0 170 40
HETATM 27 N4 UNK 0 3.391 19.186 5.194 1.00 3.51 N
ANISOU 27 N4 UNK 0 470 450 510 -30 310 -90
HETATM 28 C7 UNK 0 4.197 18.820 7.950 1.00 2.42 C
ANISOU 28 C7 UNK 0 270 390 260 20 120 -10
HETATM 29 C12 UNK 0 3.530 19.891 7.290 1.00 3.08 C
ANISOU 29 C12 UNK 0 320 510 390 90 210 0
HETATM 30 N3 UNK 0 3.049 19.986 5.987 1.00 4.46 N
ANISOU 30 N3 UNK 0 520 720 400 260 150 60
HETATM 31 C13 UNK 0 2.652 19.549 3.859 1.00 3.30 C
ANISOU 31 C13 UNK 0 420 630 300 210 250 100
HETATM 32 C1 UNK 0 6.855 15.711 4.758 1.00 3.34 C
ANISOU 32 C1 UNK 0 460 200 760 70 410 50
HETATM 33 C14 UNK 0 1.889 18.569 3.309 1.00 2.79 C
ANISOU 33 C14 UNK 0 280 500 340 -100 190 -100
HETATM 34 O1 UNK 0 4.790 16.216 8.927 1.00 6.63 O
ANISOU 34 O1 UNK 0 1480 550 280 -220 190 -90
HETATM 35 C5 UNK 0 5.922 15.794 6.869 1.00 3.19 C
ANISOU 35 C5 UNK 0 370 360 330 0 10 0
HETATM 36 C15 UNK 0 1.288 18.767 2.094 1.00 2.91 C
ANISOU 36 C15 UNK 0 240 550 300 50 110 110
HETATM 37 C8 UNK 0 4.434 18.979 9.315 1.00 3.02 C
ANISOU 37 C8 UNK 0 340 490 300 30 120 50
HETATM 38 C16 UNK 0 1.479 19.993 1.443 1.00 4.18 C
ANISOU 38 C16 UNK 0 340 970 280 -230 120 -250
HETATM 39 C9 UNK 0 4.091 20.152 9.955 1.00 3.81 C
ANISOU 39 C9 UNK 0 540 610 340 40 220 50
HETATM 40 C11 UNK 0 3.159 21.059 7.988 1.00 3.99 C
ANISOU 40 C11 UNK 0 460 520 620 -80 310 -30
HETATM 41 C6 UNK 0 5.049 16.587 7.810 1.00 3.83 C
ANISOU 41 C6 UNK 0 580 370 370 -40 80 -30
HETATM 42 C10 UNK 0 3.464 21.183 9.301 1.00 4.23 C
ANISOU 42 C10 UNK 0 690 550 590 30 480 100
HETATM 43 C17 UNK 0 2.248 20.974 2.038 1.00 4.90 C
ANISOU 43 C17 UNK 0 700 440 1020 -100 660 -210
HETATM 44 C2 UNK 0 7.615 14.568 5.160 1.00 4.66 C
ANISOU 44 C2 UNK 0 520 340 1120 60 540 140
HETATM 45 C18 UNK 0 2.820 20.747 3.259 1.00 4.05 C
ANISOU 45 C18 UNK 0 510 600 470 130 250 170
HETATM 46 C4 UNK 0 6.584 14.690 7.303 1.00 4.66 C
ANISOU 46 C4 UNK 0 580 340 630 -50 60 -50
HETATM 47 C3 UNK 0 7.466 14.097 6.430 1.00 4.97 C
ANISOU 47 C3 UNK 0 350 330 1070 -80 180 -60
HETATM 48 H1 UNK 0 2.640 16.034 6.729 1.00 4.03 H
HETATM 49 H14 UNK 0 7.789 17.763 6.859 1.00 3.32 H
HETATM 50 H15 UNK 0 8.795 18.100 8.910 1.00 3.47 H
HETATM 51 H8 UNK 0 4.734 18.289 0.821 1.00 3.63 H
HETATM 52 H16 UNK 0 8.474 20.147 10.006 1.00 5.05 H
HETATM 53 H9 UNK 0 5.272 20.247 -0.240 1.00 4.58 H
HETATM 54 H11 UNK 0 6.856 21.741 3.071 1.00 4.82 H
HETATM 55 H10 UNK 0 6.313 21.965 0.861 1.00 5.05 H
HETATM 56 H17 UNK 0 7.184 21.788 9.011 1.00 5.84 H
HETATM 57 H2 UNK 0 1.361 14.154 6.052 1.00 5.61 H
HETATM 58 H18 UNK 0 6.242 21.411 6.945 1.00 4.90 H
HETATM 59 H4 UNK 0 3.116 14.347 2.461 1.00 5.61 H
HETATM 60 H3 UNK 0 1.595 13.366 3.909 1.00 5.92 H
HETATM 61 H1 UNK 0 6.922 16.034 3.889 1.00 4.03 H
HETATM 62 H14 UNK 0 1.773 17.763 3.759 1.00 3.32 H
HETATM 63 H15 UNK 0 0.767 18.100 1.708 1.00 3.47 H
HETATM 64 H8 UNK 0 4.828 18.289 9.798 1.00 3.63 H
HETATM 65 H16 UNK 0 1.088 20.147 0.613 1.00 5.05 H
HETATM 66 H9 UNK 0 4.290 20.247 10.859 1.00 4.58 H
HETATM 67 H11 UNK 0 2.706 21.741 7.548 1.00 4.82 H
HETATM 68 H10 UNK 0 3.249 21.965 9.758 1.00 5.05 H
HETATM 69 H17 UNK 0 2.378 21.788 1.608 1.00 5.84 H
HETATM 70 H2 UNK 0 8.201 14.154 4.567 1.00 5.61 H
HETATM 71 H18 UNK 0 3.320 21.411 3.673 1.00 4.90 H
HETATM 72 H4 UNK 0 6.446 14.347 8.157 1.00 5.61 H
HETATM 73 H3 UNK 0 7.967 13.366 6.709 1.00 5.92 H
CONECT 1 2 25 4 27
CONECT 1 26 3
CONECT 2 1 5 18
CONECT 3 1 9 12
CONECT 3 12
CONECT 4 1 7 8
CONECT 4 7
CONECT 5 2 14 6
CONECT 5 14
CONECT 6 5 7 17
CONECT 6 17
CONECT 7 4 6
CONECT 7 4
CONECT 8 4 22 10
CONECT 8 22
CONECT 9 3 48 21
CONECT 9 21
CONECT 48 9
CONECT 10 8 49 13
CONECT 10 13
CONECT 49 10
CONECT 11 18
CONECT 11 18
CONECT 12 3 23 18
CONECT 12 3
CONECT 13 10 50 15
CONECT 13 10
CONECT 50 13
CONECT 14 5 51 16
CONECT 14 5
CONECT 51 14
CONECT 15 13 52 20
CONECT 15 20
CONECT 52 15
CONECT 16 14 53 19
CONECT 16 19
CONECT 53 16
CONECT 17 6 54 19
CONECT 17 6
CONECT 54 17
CONECT 18 2 11 12
CONECT 18 11
CONECT 19 16 17 55
CONECT 19 16
CONECT 55 19
CONECT 20 15 56 22
CONECT 20 15
CONECT 56 20
CONECT 21 9 57 24
CONECT 21 9
CONECT 57 21
CONECT 22 8 20 58
CONECT 22 8
CONECT 58 22
CONECT 23 12 59 24
CONECT 23 24
CONECT 59 23
CONECT 24 21 23 60
CONECT 24 23
CONECT 60 24
CONECT 25 1 28 41
CONECT 26 1 32 35
CONECT 26 35
CONECT 27 1 30 31
CONECT 27 30
CONECT 28 25 37 29
CONECT 28 37
CONECT 29 28 30 40
CONECT 29 40
CONECT 30 27 29
CONECT 30 27
CONECT 31 27 45 33
CONECT 31 45
CONECT 32 26 61 44
CONECT 32 44
CONECT 61 32
CONECT 33 31 62 36
CONECT 33 36
CONECT 62 33
CONECT 34 41
CONECT 34 41
CONECT 35 26 46 41
CONECT 35 26
CONECT 36 33 63 38
CONECT 36 33
CONECT 63 36
CONECT 37 28 64 39
CONECT 37 28
CONECT 64 37
CONECT 38 36 65 43
CONECT 38 43
CONECT 65 38
CONECT 39 37 66 42
CONECT 39 42
CONECT 66 39
CONECT 40 29 67 42
CONECT 40 29
CONECT 67 40
CONECT 41 25 34 35
CONECT 41 34
CONECT 42 39 40 68
CONECT 42 39
CONECT 68 42
CONECT 43 38 69 45
CONECT 43 38
CONECT 69 43
CONECT 44 32 70 47
CONECT 44 32
CONECT 70 44
CONECT 45 31 43 71
CONECT 45 31
CONECT 71 45
CONECT 46 35 72 47
CONECT 46 47
CONECT 72 46
CONECT 47 44 46 73
CONECT 47 46
CONECT 73 47
END
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