REMARK Name = BDB046369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.358 -1.532 0.674 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.529 -1.101 2.032 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.148 -0.208 2.101 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.091 -2.876 0.499 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 2.601 -2.783 0.824 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 3.288 -1.814 -0.141 0.00 0.00 +0.216 C ATOM 7 N LIG 1 4.363 -1.142 0.405 0.00 0.00 -0.315 N ATOM 8 H LIG 1 4.410 -1.115 1.417 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.927 -1.662 -1.305 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 5.034 -0.103 -0.351 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 6.380 0.373 0.256 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.135 1.044 1.621 0.00 0.00 +0.014 C ATOM 13 C LIG 1 7.328 -0.827 0.442 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 6.978 1.393 -0.756 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 8.245 1.987 -0.390 0.00 0.00 -0.251 N ATOM 16 N LIG 1 8.282 3.102 0.358 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 9.554 3.434 0.517 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 10.322 2.538 -0.181 0.00 0.00 +0.085 A ATOM 19 C LIG 1 9.497 1.610 -0.778 0.00 0.00 +0.133 A BRANCH 18 20 ATOM 20 C LIG 1 11.805 2.654 -0.207 0.00 0.00 +0.086 C BRANCH 20 21 ATOM 21 C LIG 1 12.280 4.091 -0.428 0.00 0.00 +0.162 C BRANCH 21 22 ATOM 22 O LIG 1 12.085 4.884 0.741 0.00 0.00 -0.395 OA ATOM 23 H LIG 1 11.133 4.836 0.954 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 3.275 -4.184 0.826 0.00 0.00 -0.005 C ATOM 25 C LIG 1 3.275 -4.876 -0.541 0.00 0.00 +0.008 C ATOM 26 C LIG 1 4.702 -4.146 1.382 0.00 0.00 +0.008 C ENDBRANCH 5 24 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 C LIG 1 -1.163 -1.635 0.334 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 -1.861 -2.454 1.341 0.00 0.00 -0.325 NA ATOM 29 H LIG 1 -1.501 -2.180 2.262 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 -1.569 -3.426 1.240 0.00 0.00 +0.119 HD ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 -1.806 -0.228 0.289 0.00 0.00 +0.025 C BRANCH 31 32 ATOM 32 C LIG 1 -3.146 -0.046 -0.482 0.00 0.00 -0.003 C BRANCH 32 33 ATOM 33 C LIG 1 -2.996 0.154 -2.026 0.00 0.00 -0.014 C ATOM 34 C LIG 1 -2.201 1.421 -2.371 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -2.409 -1.035 -2.784 0.00 0.00 +0.007 C ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 -4.199 -1.117 -0.105 0.00 0.00 +0.039 C BRANCH 36 41 ATOM 37 C LIG 1 -7.618 0.573 -0.426 0.00 0.00 +0.162 A ATOM 38 C LIG 1 -8.209 -0.186 -1.453 0.00 0.00 +0.162 A ATOM 39 C LIG 1 -7.498 -1.247 -2.022 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -6.207 -1.550 -1.582 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -5.605 -0.797 -0.570 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -6.322 0.263 0.007 0.00 0.00 +0.053 A BRANCH 38 43 ATOM 43 O LIG 1 -9.480 0.183 -1.818 0.00 0.00 -0.491 OA ATOM 44 C LIG 1 -10.104 -0.554 -2.859 0.00 0.00 +0.277 C ENDBRANCH 38 43 BRANCH 37 45 ATOM 45 O LIG 1 -8.376 1.602 0.074 0.00 0.00 -0.488 OA BRANCH 45 46 ATOM 46 C LIG 1 -7.922 2.238 1.264 0.00 0.00 +0.231 C BRANCH 46 47 ATOM 47 C LIG 1 -8.990 3.214 1.746 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 -10.315 2.514 2.039 0.00 0.00 +0.163 C BRANCH 48 50 ATOM 49 C LIG 1 -11.161 3.597 3.979 0.00 0.00 +0.193 C ATOM 50 O LIG 1 -11.268 3.435 2.572 0.00 0.00 -0.383 OA ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 36 41 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 25