REMARK Name = BDB053664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.699 -0.120 -2.718 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.449 -1.472 -2.467 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.342 -1.862 -1.704 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.466 -0.906 -1.191 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.712 0.447 -1.451 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.818 0.838 -2.213 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.664 -1.216 -0.418 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.256 -0.447 -0.109 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.153 -2.461 -0.063 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.670 -3.551 -0.351 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.401 -2.359 0.829 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.166 -1.126 0.541 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 -3.935 -1.222 -0.713 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.942 -0.069 -0.607 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -5.155 0.135 0.905 0.00 0.00 +0.217 C ATOM 16 C LIG 1 -4.202 -0.883 1.554 0.00 0.00 +0.132 C BRANCH 14 17 ATOM 17 O LIG 1 -4.400 1.128 -1.182 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -4.224 0.942 -2.121 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -6.489 -0.203 1.299 0.00 0.00 -0.485 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.465 0.743 1.163 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -8.711 0.365 1.677 0.00 0.00 +0.048 A ATOM 22 C LIG 1 -9.805 1.227 1.597 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -9.649 2.469 0.997 0.00 0.00 +0.124 A ATOM 24 F LIG 1 -10.696 3.300 0.914 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -8.420 2.860 0.480 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -7.323 1.996 0.562 0.00 0.00 +0.048 A ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 4.097 0.394 -3.694 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 6.445 -0.264 -0.652 0.00 0.00 +0.153 A ATOM 29 C LIG 1 7.348 -1.226 -1.224 0.00 0.00 +0.105 A ATOM 30 N LIG 1 7.159 -1.589 -2.524 0.00 0.00 -0.234 N ATOM 31 C LIG 1 8.113 -2.502 -2.882 0.00 0.00 +0.113 A ATOM 32 C LIG 1 8.925 -2.728 -1.792 0.00 0.00 +0.022 A ATOM 33 N LIG 1 6.188 -1.124 -3.314 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 5.415 -0.266 -2.729 0.00 0.00 +0.214 A ATOM 35 C LIG 1 8.439 -1.917 -0.735 0.00 0.00 +0.033 A ATOM 36 N LIG 1 5.514 0.186 -1.439 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 6.605 0.132 0.656 0.00 0.00 -0.281 N ATOM 38 H LIG 1 7.410 -0.218 1.154 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 3.083 3.295 2.227 0.00 0.00 +0.065 C ATOM 40 C LIG 1 4.244 2.405 2.019 0.00 0.00 +0.035 A ATOM 41 N LIG 1 5.208 2.217 2.966 0.00 0.00 -0.280 N ATOM 42 H LIG 1 5.269 2.634 3.889 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 6.176 1.367 2.588 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 5.838 0.998 1.348 0.00 0.00 +0.146 A ATOM 45 C LIG 1 4.628 1.618 0.955 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 10