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examples/metal_cplx.pdb
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| 1 |
+
TITLE 7043848_molecule_0_1_6
|
| 2 |
+
REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
|
| 3 |
+
REMARK 888
|
| 4 |
+
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
|
| 5 |
+
HETATM 1 Fe1 UNK 0 4.781 17.798 5.309 1.00 1.98 Fe3+
|
| 6 |
+
ANISOU 1 Fe1 UNK 0 246 268 262 0 132 0
|
| 7 |
+
HETATM 2 N2 UNK 0 4.953 17.762 3.418 1.00 2.65 N1-
|
| 8 |
+
ANISOU 2 N2 UNK 0 390 350 260 10 130 40
|
| 9 |
+
HETATM 3 N1 UNK 0 3.512 16.312 4.982 1.00 2.46 N
|
| 10 |
+
ANISOU 3 N1 UNK 0 250 260 440 0 170 40
|
| 11 |
+
HETATM 4 N4 UNK 0 6.171 19.186 5.425 1.00 3.51 N
|
| 12 |
+
ANISOU 4 N4 UNK 0 470 450 510 -30 310 -90
|
| 13 |
+
HETATM 5 C7 UNK 0 5.365 18.820 2.668 1.00 2.42 C
|
| 14 |
+
ANISOU 5 C7 UNK 0 270 390 260 20 120 -10
|
| 15 |
+
HETATM 6 C12 UNK 0 6.032 19.891 3.329 1.00 3.08 C
|
| 16 |
+
ANISOU 6 C12 UNK 0 320 510 390 90 210 0
|
| 17 |
+
HETATM 7 N3 UNK 0 6.513 19.986 4.632 1.00 4.46 N
|
| 18 |
+
ANISOU 7 N3 UNK 0 520 720 400 260 150 60
|
| 19 |
+
HETATM 8 C13 UNK 0 6.910 19.549 6.760 1.00 3.30 C
|
| 20 |
+
ANISOU 8 C13 UNK 0 420 630 300 210 250 100
|
| 21 |
+
HETATM 9 C1 UNK 0 2.707 15.711 5.860 1.00 3.34 C
|
| 22 |
+
ANISOU 9 C1 UNK 0 460 200 760 70 410 50
|
| 23 |
+
HETATM 10 C14 UNK 0 7.673 18.569 7.310 1.00 2.79 C
|
| 24 |
+
ANISOU 10 C14 UNK 0 280 500 340 -100 190 -100
|
| 25 |
+
HETATM 11 O1 UNK 0 4.772 16.216 1.692 1.00 6.63 O
|
| 26 |
+
ANISOU 11 O1 UNK 0 1480 550 280 -220 190 -90
|
| 27 |
+
HETATM 12 C5 UNK 0 3.640 15.794 3.749 1.00 3.19 C
|
| 28 |
+
ANISOU 12 C5 UNK 0 370 360 330 0 10 0
|
| 29 |
+
HETATM 13 C15 UNK 0 8.274 18.767 8.525 1.00 2.91 C
|
| 30 |
+
ANISOU 13 C15 UNK 0 240 550 300 50 110 110
|
| 31 |
+
HETATM 14 C8 UNK 0 5.128 18.979 1.304 1.00 3.02 C
|
| 32 |
+
ANISOU 14 C8 UNK 0 340 490 300 30 120 50
|
| 33 |
+
HETATM 15 C16 UNK 0 8.083 19.993 9.175 1.00 4.18 C
|
| 34 |
+
ANISOU 15 C16 UNK 0 340 970 280 -230 120 -250
|
| 35 |
+
HETATM 16 C9 UNK 0 5.471 20.152 0.664 1.00 3.81 C
|
| 36 |
+
ANISOU 16 C9 UNK 0 540 610 340 40 220 50
|
| 37 |
+
HETATM 17 C11 UNK 0 6.403 21.059 2.630 1.00 3.99 C
|
| 38 |
+
ANISOU 17 C11 UNK 0 460 520 620 -80 310 -30
|
| 39 |
+
HETATM 18 C6 UNK 0 4.513 16.587 2.809 1.00 3.83 C
|
| 40 |
+
ANISOU 18 C6 UNK 0 580 370 370 -40 80 -30
|
| 41 |
+
HETATM 19 C10 UNK 0 6.098 21.183 1.318 1.00 4.23 C
|
| 42 |
+
ANISOU 19 C10 UNK 0 690 550 590 30 480 100
|
| 43 |
+
HETATM 20 C17 UNK 0 7.314 20.974 8.581 1.00 4.90 C
|
| 44 |
+
ANISOU 20 C17 UNK 0 700 440 1020 -100 660 -210
|
| 45 |
+
HETATM 21 C2 UNK 0 1.947 14.568 5.459 1.00 4.66 C
|
| 46 |
+
ANISOU 21 C2 UNK 0 520 340 1120 60 540 140
|
| 47 |
+
HETATM 22 C18 UNK 0 6.742 20.747 7.360 1.00 4.05 C
|
| 48 |
+
ANISOU 22 C18 UNK 0 510 600 470 130 250 170
|
| 49 |
+
HETATM 23 C4 UNK 0 2.978 14.690 3.315 1.00 4.66 C
|
| 50 |
+
ANISOU 23 C4 UNK 0 580 340 630 -50 60 -50
|
| 51 |
+
HETATM 24 C3 UNK 0 2.096 14.097 4.189 1.00 4.97 C
|
| 52 |
+
ANISOU 24 C3 UNK 0 350 330 1070 -80 180 -60
|
| 53 |
+
HETATM 25 N2 UNK 0 4.609 17.762 7.200 1.00 2.65 N1-
|
| 54 |
+
ANISOU 25 N2 UNK 0 390 350 260 10 130 40
|
| 55 |
+
HETATM 26 N1 UNK 0 6.050 16.312 5.636 1.00 2.46 N
|
| 56 |
+
ANISOU 26 N1 UNK 0 250 260 440 0 170 40
|
| 57 |
+
HETATM 27 N4 UNK 0 3.391 19.186 5.194 1.00 3.51 N
|
| 58 |
+
ANISOU 27 N4 UNK 0 470 450 510 -30 310 -90
|
| 59 |
+
HETATM 28 C7 UNK 0 4.197 18.820 7.950 1.00 2.42 C
|
| 60 |
+
ANISOU 28 C7 UNK 0 270 390 260 20 120 -10
|
| 61 |
+
HETATM 29 C12 UNK 0 3.530 19.891 7.290 1.00 3.08 C
|
| 62 |
+
ANISOU 29 C12 UNK 0 320 510 390 90 210 0
|
| 63 |
+
HETATM 30 N3 UNK 0 3.049 19.986 5.987 1.00 4.46 N
|
| 64 |
+
ANISOU 30 N3 UNK 0 520 720 400 260 150 60
|
| 65 |
+
HETATM 31 C13 UNK 0 2.652 19.549 3.859 1.00 3.30 C
|
| 66 |
+
ANISOU 31 C13 UNK 0 420 630 300 210 250 100
|
| 67 |
+
HETATM 32 C1 UNK 0 6.855 15.711 4.758 1.00 3.34 C
|
| 68 |
+
ANISOU 32 C1 UNK 0 460 200 760 70 410 50
|
| 69 |
+
HETATM 33 C14 UNK 0 1.889 18.569 3.309 1.00 2.79 C
|
| 70 |
+
ANISOU 33 C14 UNK 0 280 500 340 -100 190 -100
|
| 71 |
+
HETATM 34 O1 UNK 0 4.790 16.216 8.927 1.00 6.63 O
|
| 72 |
+
ANISOU 34 O1 UNK 0 1480 550 280 -220 190 -90
|
| 73 |
+
HETATM 35 C5 UNK 0 5.922 15.794 6.869 1.00 3.19 C
|
| 74 |
+
ANISOU 35 C5 UNK 0 370 360 330 0 10 0
|
| 75 |
+
HETATM 36 C15 UNK 0 1.288 18.767 2.094 1.00 2.91 C
|
| 76 |
+
ANISOU 36 C15 UNK 0 240 550 300 50 110 110
|
| 77 |
+
HETATM 37 C8 UNK 0 4.434 18.979 9.315 1.00 3.02 C
|
| 78 |
+
ANISOU 37 C8 UNK 0 340 490 300 30 120 50
|
| 79 |
+
HETATM 38 C16 UNK 0 1.479 19.993 1.443 1.00 4.18 C
|
| 80 |
+
ANISOU 38 C16 UNK 0 340 970 280 -230 120 -250
|
| 81 |
+
HETATM 39 C9 UNK 0 4.091 20.152 9.955 1.00 3.81 C
|
| 82 |
+
ANISOU 39 C9 UNK 0 540 610 340 40 220 50
|
| 83 |
+
HETATM 40 C11 UNK 0 3.159 21.059 7.988 1.00 3.99 C
|
| 84 |
+
ANISOU 40 C11 UNK 0 460 520 620 -80 310 -30
|
| 85 |
+
HETATM 41 C6 UNK 0 5.049 16.587 7.810 1.00 3.83 C
|
| 86 |
+
ANISOU 41 C6 UNK 0 580 370 370 -40 80 -30
|
| 87 |
+
HETATM 42 C10 UNK 0 3.464 21.183 9.301 1.00 4.23 C
|
| 88 |
+
ANISOU 42 C10 UNK 0 690 550 590 30 480 100
|
| 89 |
+
HETATM 43 C17 UNK 0 2.248 20.974 2.038 1.00 4.90 C
|
| 90 |
+
ANISOU 43 C17 UNK 0 700 440 1020 -100 660 -210
|
| 91 |
+
HETATM 44 C2 UNK 0 7.615 14.568 5.160 1.00 4.66 C
|
| 92 |
+
ANISOU 44 C2 UNK 0 520 340 1120 60 540 140
|
| 93 |
+
HETATM 45 C18 UNK 0 2.820 20.747 3.259 1.00 4.05 C
|
| 94 |
+
ANISOU 45 C18 UNK 0 510 600 470 130 250 170
|
| 95 |
+
HETATM 46 C4 UNK 0 6.584 14.690 7.303 1.00 4.66 C
|
| 96 |
+
ANISOU 46 C4 UNK 0 580 340 630 -50 60 -50
|
| 97 |
+
HETATM 47 C3 UNK 0 7.466 14.097 6.430 1.00 4.97 C
|
| 98 |
+
ANISOU 47 C3 UNK 0 350 330 1070 -80 180 -60
|
| 99 |
+
HETATM 48 H1 UNK 0 2.640 16.034 6.729 1.00 4.03 H
|
| 100 |
+
HETATM 49 H14 UNK 0 7.789 17.763 6.859 1.00 3.32 H
|
| 101 |
+
HETATM 50 H15 UNK 0 8.795 18.100 8.910 1.00 3.47 H
|
| 102 |
+
HETATM 51 H8 UNK 0 4.734 18.289 0.821 1.00 3.63 H
|
| 103 |
+
HETATM 52 H16 UNK 0 8.474 20.147 10.006 1.00 5.05 H
|
| 104 |
+
HETATM 53 H9 UNK 0 5.272 20.247 -0.240 1.00 4.58 H
|
| 105 |
+
HETATM 54 H11 UNK 0 6.856 21.741 3.071 1.00 4.82 H
|
| 106 |
+
HETATM 55 H10 UNK 0 6.313 21.965 0.861 1.00 5.05 H
|
| 107 |
+
HETATM 56 H17 UNK 0 7.184 21.788 9.011 1.00 5.84 H
|
| 108 |
+
HETATM 57 H2 UNK 0 1.361 14.154 6.052 1.00 5.61 H
|
| 109 |
+
HETATM 58 H18 UNK 0 6.242 21.411 6.945 1.00 4.90 H
|
| 110 |
+
HETATM 59 H4 UNK 0 3.116 14.347 2.461 1.00 5.61 H
|
| 111 |
+
HETATM 60 H3 UNK 0 1.595 13.366 3.909 1.00 5.92 H
|
| 112 |
+
HETATM 61 H1 UNK 0 6.922 16.034 3.889 1.00 4.03 H
|
| 113 |
+
HETATM 62 H14 UNK 0 1.773 17.763 3.759 1.00 3.32 H
|
| 114 |
+
HETATM 63 H15 UNK 0 0.767 18.100 1.708 1.00 3.47 H
|
| 115 |
+
HETATM 64 H8 UNK 0 4.828 18.289 9.798 1.00 3.63 H
|
| 116 |
+
HETATM 65 H16 UNK 0 1.088 20.147 0.613 1.00 5.05 H
|
| 117 |
+
HETATM 66 H9 UNK 0 4.290 20.247 10.859 1.00 4.58 H
|
| 118 |
+
HETATM 67 H11 UNK 0 2.706 21.741 7.548 1.00 4.82 H
|
| 119 |
+
HETATM 68 H10 UNK 0 3.249 21.965 9.758 1.00 5.05 H
|
| 120 |
+
HETATM 69 H17 UNK 0 2.378 21.788 1.608 1.00 5.84 H
|
| 121 |
+
HETATM 70 H2 UNK 0 8.201 14.154 4.567 1.00 5.61 H
|
| 122 |
+
HETATM 71 H18 UNK 0 3.320 21.411 3.673 1.00 4.90 H
|
| 123 |
+
HETATM 72 H4 UNK 0 6.446 14.347 8.157 1.00 5.61 H
|
| 124 |
+
HETATM 73 H3 UNK 0 7.967 13.366 6.709 1.00 5.92 H
|
| 125 |
+
CONECT 1 2 25 4 27
|
| 126 |
+
CONECT 1 26 3
|
| 127 |
+
CONECT 2 1 5 18
|
| 128 |
+
CONECT 3 1 9 12
|
| 129 |
+
CONECT 3 12
|
| 130 |
+
CONECT 4 1 7 8
|
| 131 |
+
CONECT 4 7
|
| 132 |
+
CONECT 5 2 14 6
|
| 133 |
+
CONECT 5 14
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| 134 |
+
CONECT 6 5 7 17
|
| 135 |
+
CONECT 6 17
|
| 136 |
+
CONECT 7 4 6
|
| 137 |
+
CONECT 7 4
|
| 138 |
+
CONECT 8 4 22 10
|
| 139 |
+
CONECT 8 22
|
| 140 |
+
CONECT 9 3 48 21
|
| 141 |
+
CONECT 9 21
|
| 142 |
+
CONECT 48 9
|
| 143 |
+
CONECT 10 8 49 13
|
| 144 |
+
CONECT 10 13
|
| 145 |
+
CONECT 49 10
|
| 146 |
+
CONECT 11 18
|
| 147 |
+
CONECT 11 18
|
| 148 |
+
CONECT 12 3 23 18
|
| 149 |
+
CONECT 12 3
|
| 150 |
+
CONECT 13 10 50 15
|
| 151 |
+
CONECT 13 10
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| 152 |
+
CONECT 50 13
|
| 153 |
+
CONECT 14 5 51 16
|
| 154 |
+
CONECT 14 5
|
| 155 |
+
CONECT 51 14
|
| 156 |
+
CONECT 15 13 52 20
|
| 157 |
+
CONECT 15 20
|
| 158 |
+
CONECT 52 15
|
| 159 |
+
CONECT 16 14 53 19
|
| 160 |
+
CONECT 16 19
|
| 161 |
+
CONECT 53 16
|
| 162 |
+
CONECT 17 6 54 19
|
| 163 |
+
CONECT 17 6
|
| 164 |
+
CONECT 54 17
|
| 165 |
+
CONECT 18 2 11 12
|
| 166 |
+
CONECT 18 11
|
| 167 |
+
CONECT 19 16 17 55
|
| 168 |
+
CONECT 19 16
|
| 169 |
+
CONECT 55 19
|
| 170 |
+
CONECT 20 15 56 22
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| 171 |
+
CONECT 20 15
|
| 172 |
+
CONECT 56 20
|
| 173 |
+
CONECT 21 9 57 24
|
| 174 |
+
CONECT 21 9
|
| 175 |
+
CONECT 57 21
|
| 176 |
+
CONECT 22 8 20 58
|
| 177 |
+
CONECT 22 8
|
| 178 |
+
CONECT 58 22
|
| 179 |
+
CONECT 23 12 59 24
|
| 180 |
+
CONECT 23 24
|
| 181 |
+
CONECT 59 23
|
| 182 |
+
CONECT 24 21 23 60
|
| 183 |
+
CONECT 24 23
|
| 184 |
+
CONECT 60 24
|
| 185 |
+
CONECT 25 1 28 41
|
| 186 |
+
CONECT 26 1 32 35
|
| 187 |
+
CONECT 26 35
|
| 188 |
+
CONECT 27 1 30 31
|
| 189 |
+
CONECT 27 30
|
| 190 |
+
CONECT 28 25 37 29
|
| 191 |
+
CONECT 28 37
|
| 192 |
+
CONECT 29 28 30 40
|
| 193 |
+
CONECT 29 40
|
| 194 |
+
CONECT 30 27 29
|
| 195 |
+
CONECT 30 27
|
| 196 |
+
CONECT 31 27 45 33
|
| 197 |
+
CONECT 31 45
|
| 198 |
+
CONECT 32 26 61 44
|
| 199 |
+
CONECT 32 44
|
| 200 |
+
CONECT 61 32
|
| 201 |
+
CONECT 33 31 62 36
|
| 202 |
+
CONECT 33 36
|
| 203 |
+
CONECT 62 33
|
| 204 |
+
CONECT 34 41
|
| 205 |
+
CONECT 34 41
|
| 206 |
+
CONECT 35 26 46 41
|
| 207 |
+
CONECT 35 26
|
| 208 |
+
CONECT 36 33 63 38
|
| 209 |
+
CONECT 36 33
|
| 210 |
+
CONECT 63 36
|
| 211 |
+
CONECT 37 28 64 39
|
| 212 |
+
CONECT 37 28
|
| 213 |
+
CONECT 64 37
|
| 214 |
+
CONECT 38 36 65 43
|
| 215 |
+
CONECT 38 43
|
| 216 |
+
CONECT 65 38
|
| 217 |
+
CONECT 39 37 66 42
|
| 218 |
+
CONECT 39 42
|
| 219 |
+
CONECT 66 39
|
| 220 |
+
CONECT 40 29 67 42
|
| 221 |
+
CONECT 40 29
|
| 222 |
+
CONECT 67 40
|
| 223 |
+
CONECT 41 25 34 35
|
| 224 |
+
CONECT 41 34
|
| 225 |
+
CONECT 42 39 40 68
|
| 226 |
+
CONECT 42 39
|
| 227 |
+
CONECT 68 42
|
| 228 |
+
CONECT 43 38 69 45
|
| 229 |
+
CONECT 43 38
|
| 230 |
+
CONECT 69 43
|
| 231 |
+
CONECT 44 32 70 47
|
| 232 |
+
CONECT 44 32
|
| 233 |
+
CONECT 70 44
|
| 234 |
+
CONECT 45 31 43 71
|
| 235 |
+
CONECT 45 31
|
| 236 |
+
CONECT 71 45
|
| 237 |
+
CONECT 46 35 72 47
|
| 238 |
+
CONECT 46 47
|
| 239 |
+
CONECT 72 46
|
| 240 |
+
CONECT 47 44 46 73
|
| 241 |
+
CONECT 47 46
|
| 242 |
+
CONECT 73 47
|
| 243 |
+
END
|