REMARK Name = BDB019523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.102 2.947 0.018 0.00 0.00 -0.206 N ATOM 2 C LIG 1 -0.512 1.726 -0.449 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.880 1.794 -0.384 0.00 0.00 -0.008 A ATOM 4 C LIG 1 1.636 0.665 -0.690 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.988 -0.506 -1.108 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -0.417 -0.589 -1.156 0.00 0.00 -0.015 A ATOM 7 C LIG 1 1.327 3.159 0.062 0.00 0.00 +0.038 C ATOM 8 C LIG 1 2.337 3.834 -0.861 0.00 0.00 +0.014 C ATOM 9 C LIG 1 -1.163 0.546 -0.789 0.00 0.00 +0.033 A ATOM 10 C LIG 1 0.001 3.954 0.087 0.00 0.00 +0.139 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.089 -1.837 -1.558 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -2.099 -1.834 -2.533 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -2.739 -3.017 -2.914 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -2.392 -4.239 -2.326 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -1.384 -4.254 -1.355 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.744 -3.069 -0.977 0.00 0.00 +0.009 A BRANCH 14 17 ATOM 17 C LIG 1 -3.077 -5.522 -2.748 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -4.544 -5.485 -2.600 0.00 0.00 -0.304 NA ATOM 19 C LIG 1 -5.141 -6.660 -3.236 0.00 0.00 +0.104 C ATOM 20 C LIG 1 -4.939 -5.426 -1.191 0.00 0.00 +0.104 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 21 ATOM 21 C LIG 1 3.108 0.609 -0.556 0.00 0.00 +0.245 C ATOM 22 N LIG 1 3.596 1.010 0.665 0.00 0.00 -0.307 N ATOM 23 H LIG 1 2.949 1.147 1.434 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 3.794 0.172 -1.470 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 4.984 0.827 1.031 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 C LIG 1 5.143 -0.494 1.724 0.00 0.00 +0.037 A ATOM 27 C LIG 1 4.575 -0.540 3.113 0.00 0.00 +0.254 A ATOM 28 O LIG 1 3.999 0.425 3.610 0.00 0.00 -0.268 OA ATOM 29 N LIG 1 4.721 -1.716 3.802 0.00 0.00 -0.326 N ATOM 30 H LIG 1 4.330 -1.725 4.736 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 5.340 -2.835 3.304 0.00 0.00 +0.016 A ATOM 32 C LIG 1 5.407 -4.034 4.196 0.00 0.00 +0.063 C ATOM 33 C LIG 1 5.845 -2.801 2.063 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.750 -1.602 1.241 0.00 0.00 -0.039 A ATOM 35 C LIG 1 6.359 -1.740 -0.128 0.00 0.00 +0.044 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 36 ATOM 36 S LIG 1 -2.540 3.478 -0.730 0.00 0.00 +0.051 S ATOM 37 O LIG 1 -3.570 2.478 -0.544 0.00 0.00 -0.154 OA ATOM 38 O LIG 1 -2.194 3.938 -2.060 0.00 0.00 -0.154 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.108 4.932 0.226 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -2.611 6.272 -0.266 0.00 0.00 +0.034 C ATOM 41 C LIG 1 -4.030 5.843 -0.552 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 -3.363 4.575 1.660 0.00 0.00 +0.058 C BRANCH 42 44 ATOM 43 C LIG 1 -4.908 5.829 3.203 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -3.723 5.706 2.591 0.00 0.00 -0.032 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 10