REMARK Name = BDB045225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.818 -0.627 1.214 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.219 -0.692 0.278 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.631 -0.445 2.416 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.291 0.154 0.035 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.935 -1.088 0.188 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.207 -2.166 0.707 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.855 -2.015 1.034 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.218 -0.793 0.806 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.937 0.303 0.337 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 6.245 -1.153 -0.203 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 6.931 -2.383 -0.015 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.916 1.268 -0.467 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.949 1.743 0.411 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.127 3.234 0.139 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.146 3.876 1.073 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 9.179 3.532 -0.115 0.00 0.00 +0.193 C ATOM 17 O LIG 1 8.414 3.224 1.043 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.127 -1.025 -1.164 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.489 -2.394 -1.449 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.509 0.078 -2.006 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.575 -0.465 0.799 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 -2.328 -1.767 1.080 0.00 0.00 +0.062 C ATOM 23 C LIG 1 -3.784 -1.520 1.472 0.00 0.00 +0.197 C ATOM 24 C LIG 1 -4.130 -2.721 2.367 0.00 0.00 +0.126 C ATOM 25 N LIG 1 -2.889 -3.500 2.551 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 -2.866 -4.235 1.843 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.801 -2.550 2.270 0.00 0.00 +0.089 C BRANCH 23 28 ATOM 28 O LIG 1 -4.575 -1.473 0.276 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.859 -1.081 0.459 0.00 0.00 +0.401 C ATOM 30 N LIG 1 -6.491 -1.060 -0.743 0.00 0.00 -0.277 N ATOM 31 H LIG 1 -5.899 -1.183 -1.551 0.00 0.00 +0.152 HD ATOM 32 O LIG 1 -6.358 -0.786 1.534 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 -7.808 -0.503 -0.913 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 C LIG 1 -7.728 0.910 -1.429 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -7.840 1.181 -2.801 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -7.740 2.491 -3.274 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.521 3.541 -2.383 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.401 3.283 -1.019 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.501 1.974 -0.544 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14