REMARK Name = BDB047996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.710 -1.780 0.479 0.00 0.00 +0.110 A ATOM 2 C LIG 1 0.725 -1.122 -0.265 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.633 -1.302 -1.647 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.544 -2.184 -2.252 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.518 -2.858 -1.506 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.600 -2.663 -0.132 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.796 -1.496 2.231 0.00 0.00 +0.072 S ATOM 8 O LIG 1 0.465 -1.149 2.688 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 2.531 -2.588 2.832 0.00 0.00 -0.150 OA BRANCH 7 10 ATOM 10 N LIG 1 2.711 -0.076 2.337 0.00 0.00 -0.216 N ATOM 11 H LIG 1 2.125 0.753 2.247 0.00 0.00 +0.174 HD BRANCH 10 15 ATOM 12 C LIG 1 6.494 -0.005 0.446 0.00 0.00 +0.034 A ATOM 13 C LIG 1 6.280 -0.806 1.576 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.036 -0.825 2.212 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.995 -0.039 1.728 0.00 0.00 +0.048 A ATOM 16 C LIG 1 4.197 0.766 0.609 0.00 0.00 +0.026 A ATOM 17 C LIG 1 5.442 0.782 -0.029 0.00 0.00 +0.025 A BRANCH 12 19 ATOM 18 C LIG 1 8.194 0.604 -1.278 0.00 0.00 +0.241 C ATOM 19 N LIG 1 7.776 -0.042 -0.137 0.00 0.00 -0.282 N ATOM 20 H LIG 1 8.448 -0.648 0.313 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 7.516 1.274 -2.047 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 10.618 0.236 -0.724 0.00 0.00 +0.013 C ATOM 23 C LIG 1 9.627 0.377 -1.616 0.00 0.00 +0.060 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 10 15 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 N LIG 1 -0.348 -0.697 -2.439 0.00 0.00 -0.284 N ATOM 25 H LIG 1 -0.215 -0.720 -3.440 0.00 0.00 +0.155 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.501 0.025 -2.144 0.00 0.00 +0.221 A ATOM 27 N LIG 1 -1.958 0.140 -0.894 0.00 0.00 -0.195 NA ATOM 28 C LIG 1 -3.112 0.814 -0.648 0.00 0.00 +0.163 A ATOM 29 N LIG 1 -3.560 0.878 0.697 0.00 0.00 -0.326 N ATOM 30 C LIG 1 -4.866 0.452 1.019 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -5.983 1.051 0.428 0.00 0.00 +0.063 A ATOM 32 C LIG 1 -5.892 2.226 -0.468 0.00 0.00 +0.261 A ATOM 33 N LIG 1 -4.949 2.298 -1.499 0.00 0.00 -0.307 N ATOM 34 C LIG 1 -5.165 3.349 -2.494 0.00 0.00 +0.152 C ATOM 35 O LIG 1 -6.774 3.081 -0.333 0.00 0.00 -0.267 OA ATOM 36 C LIG 1 -7.288 0.616 0.748 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -7.506 -0.439 1.636 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -8.899 -0.867 1.988 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -6.402 -1.036 2.235 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.108 -0.599 1.929 0.00 0.00 +0.027 A ATOM 41 C LIG 1 -2.503 0.548 1.663 0.00 0.00 +0.151 C ATOM 42 C LIG 1 -3.812 1.444 -1.675 0.00 0.00 +0.106 A ATOM 43 C LIG 1 -3.243 1.270 -2.929 0.00 0.00 +0.144 A ATOM 44 N LIG 1 -2.121 0.567 -3.192 0.00 0.00 -0.220 NA ENDBRANCH 24 26 ENDBRANCH 3 24 TORSDOF 7