REMARK Name = BDB023753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.632 -1.451 0.031 0.00 0.00 +0.256 A ATOM 2 N LIG 1 3.850 -1.753 0.475 0.00 0.00 -0.040 NA ATOM 3 O LIG 1 4.515 -0.538 0.538 0.00 0.00 -0.355 OA ATOM 4 C LIG 1 3.697 0.464 0.082 0.00 0.00 +0.153 A ATOM 5 C LIG 1 2.474 -0.084 -0.243 0.00 0.00 +0.115 A ENDROOT BRANCH 1 6 ATOM 6 O LIG 1 1.759 -2.467 -0.117 0.00 0.00 -0.461 OA BRANCH 6 7 ATOM 7 C LIG 1 0.578 -2.289 0.666 0.00 0.00 +0.320 C BRANCH 7 9 ATOM 8 C LIG 1 -1.304 -0.983 -0.703 0.00 0.00 -0.011 C ATOM 9 C LIG 1 -0.467 -1.586 -0.090 0.00 0.00 -0.048 C BRANCH 8 11 ATOM 10 C LIG 1 -3.118 0.493 -2.132 0.00 0.00 -0.060 C ATOM 11 C LIG 1 -2.343 -0.169 -1.498 0.00 0.00 -0.012 C BRANCH 10 12 ATOM 12 C LIG 1 -4.017 1.332 -2.930 0.00 0.00 +0.249 C BRANCH 12 13 ATOM 13 O LIG 1 -5.390 1.105 -2.616 0.00 0.00 -0.364 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.783 1.646 -1.351 0.00 0.00 +0.202 C BRANCH 14 15 ATOM 15 C LIG 1 -7.309 1.638 -1.243 0.00 0.00 +0.257 C BRANCH 15 16 ATOM 16 O LIG 1 -7.766 0.289 -1.057 0.00 0.00 -0.486 OA BRANCH 16 22 ATOM 17 C LIG 1 -11.794 -0.165 1.644 0.00 0.00 +0.134 A ATOM 18 C LIG 1 -11.111 -0.012 0.419 0.00 0.00 +0.044 A ATOM 19 C LIG 1 -11.920 0.057 -0.724 0.00 0.00 +0.080 A ATOM 20 C LIG 1 -11.324 0.209 -1.973 0.00 0.00 +0.078 A ATOM 21 C LIG 1 -9.938 0.297 -2.132 0.00 0.00 +0.164 A ATOM 22 C LIG 1 -9.136 0.247 -0.988 0.00 0.00 +0.163 A ATOM 23 N LIG 1 -13.251 -0.026 -0.671 0.00 0.00 -0.235 NA ATOM 24 C LIG 1 -13.795 -0.186 0.540 0.00 0.00 +0.223 A ATOM 25 C LIG 1 -9.705 0.067 0.271 0.00 0.00 +0.062 A ATOM 26 N LIG 1 -13.135 -0.258 1.698 0.00 0.00 -0.220 NA BRANCH 17 27 ATOM 27 N LIG 1 -11.042 -0.206 2.850 0.00 0.00 -0.299 N ATOM 28 H LIG 1 -10.427 0.601 2.879 0.00 0.00 +0.154 HD BRANCH 27 31 ATOM 29 C LIG 1 -12.873 -1.848 5.678 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -12.510 -1.483 4.377 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -11.481 -0.560 4.147 0.00 0.00 +0.034 A ATOM 32 C LIG 1 -10.781 -0.062 5.258 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -11.139 -0.423 6.560 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -12.190 -1.313 6.770 0.00 0.00 +0.017 A BRANCH 29 36 ATOM 35 C LIG 1 -14.841 -3.552 6.066 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -13.942 -2.776 5.889 0.00 0.00 -0.070 C ENDBRANCH 29 36 ENDBRANCH 27 31 ENDBRANCH 17 27 BRANCH 21 37 ATOM 37 O LIG 1 -9.284 0.420 -3.327 0.00 0.00 -0.486 OA BRANCH 37 38 ATOM 38 C LIG 1 -10.029 0.416 -4.542 0.00 0.00 +0.257 C BRANCH 38 39 ATOM 39 C LIG 1 -10.346 -1.004 -5.007 0.00 0.00 +0.200 C BRANCH 39 40 ATOM 40 O LIG 1 -11.094 -0.944 -6.223 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 -11.442 -2.243 -6.686 0.00 0.00 +0.194 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 21 37 ENDBRANCH 16 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 8 11 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 4 42 ATOM 42 C LIG 1 4.261 1.853 0.125 0.00 0.00 +0.146 C BRANCH 42 43 ATOM 43 C LIG 1 5.789 1.831 -0.078 0.00 0.00 +0.227 C ATOM 44 N LIG 1 6.548 2.680 0.701 0.00 0.00 -0.289 N ATOM 45 C LIG 1 7.980 2.844 0.469 0.00 0.00 +0.139 C ATOM 46 C LIG 1 8.355 4.118 1.216 0.00 0.00 +0.062 C ATOM 47 C LIG 1 7.360 4.167 2.371 0.00 0.00 +0.134 C ATOM 48 C LIG 1 6.091 3.558 1.772 0.00 0.00 +0.139 C ATOM 49 O LIG 1 6.331 1.117 -0.928 0.00 0.00 -0.275 OA BRANCH 45 50 ATOM 50 C LIG 1 8.688 1.596 0.993 0.00 0.00 +0.109 C ATOM 51 N LIG 1 8.866 0.499 0.179 0.00 0.00 -0.316 N ATOM 52 H LIG 1 8.070 0.300 -0.435 0.00 0.00 +0.148 HD ATOM 53 C LIG 1 9.382 -0.600 1.004 0.00 0.00 +0.134 C ATOM 54 C LIG 1 8.317 -1.685 1.153 0.00 0.00 +0.047 C ATOM 55 C LIG 1 9.558 0.166 2.356 0.00 0.00 +0.265 C ATOM 56 O LIG 1 9.991 -0.307 3.398 0.00 0.00 -0.271 OA ATOM 57 N LIG 1 9.090 1.468 2.228 0.00 0.00 -0.166 NA BRANCH 53 58 ATOM 58 C LIG 1 10.689 -1.148 0.436 0.00 0.00 -0.016 A ATOM 59 C LIG 1 11.571 -1.891 1.242 0.00 0.00 +0.007 A ATOM 60 C LIG 1 12.771 -2.397 0.729 0.00 0.00 +0.009 A ATOM 61 C LIG 1 13.116 -2.181 -0.607 0.00 0.00 -0.010 A ATOM 62 C LIG 1 12.239 -1.467 -1.427 0.00 0.00 +0.009 A ATOM 63 C LIG 1 11.041 -0.962 -0.913 0.00 0.00 +0.007 A BRANCH 61 64 ATOM 64 C LIG 1 14.360 -2.711 -1.149 0.00 0.00 +0.042 A ATOM 65 C LIG 1 14.609 -3.902 -1.812 0.00 0.00 +0.053 A ATOM 66 C LIG 1 13.624 -4.972 -2.123 0.00 0.00 +0.067 C ATOM 67 N LIG 1 15.925 -4.080 -2.215 0.00 0.00 -0.252 NA ATOM 68 C LIG 1 16.641 -3.039 -1.854 0.00 0.00 +0.156 A ATOM 69 S LIG 1 15.809 -1.801 -1.016 0.00 0.00 -0.075 S ENDBRANCH 61 64 ENDBRANCH 53 58 ENDBRANCH 45 50 BRANCH 47 70 ATOM 70 O LIG 1 7.141 5.503 2.794 0.00 0.00 -0.390 OA ATOM 71 H LIG 1 7.980 5.820 3.175 0.00 0.00 +0.210 HD ENDBRANCH 47 70 ENDBRANCH 42 43 BRANCH 42 72 ATOM 72 C LIG 1 3.655 2.892 -0.857 0.00 0.00 +0.002 C ATOM 73 C LIG 1 2.307 3.435 -0.368 0.00 0.00 +0.008 C ATOM 74 C LIG 1 3.547 2.414 -2.309 0.00 0.00 +0.008 C ENDBRANCH 42 72 ENDBRANCH 4 42 TORSDOF 24