REMARK Name = BDB019513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.264 -4.038 -1.501 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.645 -2.805 -1.514 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.541 -1.925 -2.139 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -2.141 -0.576 -2.272 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.888 -0.142 -1.806 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.002 -1.027 -1.189 0.00 0.00 -0.012 A ATOM 7 C LIG 1 -3.719 -2.676 -2.489 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.938 -2.176 -3.181 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.388 -2.373 -1.042 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -3.513 -3.972 -2.055 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.314 -0.573 -0.708 0.00 0.00 +0.019 A ATOM 12 C LIG 1 1.511 0.584 0.017 0.00 0.00 +0.124 A ATOM 13 N LIG 1 2.709 1.005 0.486 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 3.787 0.247 0.229 0.00 0.00 +0.218 A ATOM 15 N LIG 1 3.703 -0.893 -0.475 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 2.486 -1.271 -0.924 0.00 0.00 +0.124 A BRANCH 14 17 ATOM 17 N LIG 1 5.027 0.640 0.734 0.00 0.00 -0.297 N ATOM 18 C LIG 1 6.176 0.052 0.030 0.00 0.00 +0.123 C ATOM 19 C LIG 1 7.509 0.497 0.676 0.00 0.00 +0.103 C ATOM 20 N LIG 1 7.673 1.966 0.841 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 6.506 2.420 1.643 0.00 0.00 +0.103 C ATOM 22 C LIG 1 5.122 2.072 1.047 0.00 0.00 +0.123 C BRANCH 20 23 ATOM 23 C LIG 1 7.822 2.688 -0.445 0.00 0.00 +0.051 C ATOM 24 C LIG 1 9.048 2.197 -1.234 0.00 0.00 +0.024 C ATOM 25 C LIG 1 7.993 4.202 -0.229 0.00 0.00 +0.024 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 26 ATOM 26 C LIG 1 -3.022 0.407 -2.917 0.00 0.00 +0.245 C ATOM 27 N LIG 1 -3.707 1.298 -2.134 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -4.331 1.894 -2.667 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -3.125 0.426 -4.138 0.00 0.00 -0.270 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.908 1.241 -0.698 0.00 0.00 +0.149 C BRANCH 30 31 ATOM 31 C LIG 1 -3.882 2.627 -0.148 0.00 0.00 +0.075 A ATOM 32 C LIG 1 -2.553 3.159 0.274 0.00 0.00 +0.257 A ATOM 33 O LIG 1 -1.530 2.484 0.213 0.00 0.00 -0.267 OA ATOM 34 N LIG 1 -2.532 4.448 0.750 0.00 0.00 -0.326 N ATOM 35 H LIG 1 -1.618 4.801 1.007 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 -3.638 5.256 0.867 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -3.417 6.650 1.366 0.00 0.00 +0.063 C ATOM 38 C LIG 1 -4.839 4.766 0.526 0.00 0.00 +0.067 A ATOM 39 C LIG 1 -4.961 3.406 0.047 0.00 0.00 +0.132 A BRANCH 39 40 ATOM 40 O LIG 1 -6.229 3.009 -0.322 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 -7.020 2.656 0.815 0.00 0.00 +0.277 C ENDBRANCH 39 40 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 4 26 BRANCH 1 42 ATOM 42 S LIG 1 -1.678 -5.410 -0.673 0.00 0.00 +0.061 S ATOM 43 O LIG 1 -0.283 -5.511 -1.060 0.00 0.00 -0.152 OA ATOM 44 O LIG 1 -2.616 -6.476 -0.972 0.00 0.00 -0.152 OA BRANCH 42 45 ATOM 45 C LIG 1 -1.762 -5.110 1.117 0.00 0.00 +0.112 C ATOM 46 C LIG 1 -1.098 -6.194 1.938 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -0.440 -4.847 1.803 0.00 0.00 +0.034 C BRANCH 45 48 ATOM 48 C LIG 1 -3.031 -4.460 1.577 0.00 0.00 +0.058 C BRANCH 48 50 ATOM 49 C LIG 1 -4.892 -5.606 2.819 0.00 0.00 +0.004 C ATOM 50 C LIG 1 -4.224 -5.371 1.683 0.00 0.00 -0.032 C ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 11