REMARK Name = BDB022690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.187 0.377 1.316 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.437 1.561 1.335 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.840 2.030 2.518 0.00 0.00 -0.029 A ATOM 4 C LIG 1 1.012 1.294 3.698 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.766 0.122 3.690 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.349 -0.337 2.503 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.514 -1.122 -0.192 0.00 0.00 +0.220 C ATOM 8 N LIG 1 2.703 -0.031 0.071 0.00 0.00 -0.285 N ATOM 9 H LIG 1 2.446 0.547 -0.720 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.033 -1.854 0.646 0.00 0.00 -0.275 OA BRANCH 7 14 ATOM 11 C LIG 1 6.606 -1.846 -1.577 0.00 0.00 +0.073 C ATOM 12 C LIG 1 6.143 -0.751 -2.542 0.00 0.00 +0.023 C ATOM 13 C LIG 1 4.739 -0.229 -2.223 0.00 0.00 +0.014 C ATOM 14 C LIG 1 3.772 -1.304 -1.694 0.00 0.00 +0.075 C ATOM 15 C LIG 1 4.228 -2.726 -2.043 0.00 0.00 +0.014 C ATOM 16 C LIG 1 5.676 -3.063 -1.660 0.00 0.00 +0.023 C BRANCH 11 18 ATOM 17 C LIG 1 7.679 -0.518 0.225 0.00 0.00 +0.237 C ATOM 18 N LIG 1 6.685 -1.359 -0.207 0.00 0.00 -0.309 N ATOM 19 H LIG 1 5.933 -1.615 0.433 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.594 -0.109 -0.479 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 8.436 0.648 2.246 0.00 0.00 +0.013 C ATOM 22 C LIG 1 7.532 -0.143 1.656 0.00 0.00 +0.059 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -0.010 3.278 2.503 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 N LIG 1 -1.421 2.939 2.524 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -1.703 2.552 3.419 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.085 2.277 1.507 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -1.844 2.503 0.138 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -2.539 1.802 -0.817 0.00 0.00 +0.167 A ATOM 29 C LIG 1 -2.097 2.273 -2.036 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -1.141 3.262 -1.698 0.00 0.00 +0.140 A ATOM 31 N LIG 1 -3.456 0.870 -0.451 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -3.643 0.724 0.827 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -0.970 3.398 -0.379 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -2.999 1.400 1.835 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -2.540 1.854 -3.393 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -1.826 0.599 -3.875 0.00 0.00 +0.009 C ENDBRANCH 29 35 BRANCH 32 37 ATOM 37 O LIG 1 -4.534 -0.158 1.341 0.00 0.00 -0.459 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.261 -1.010 0.430 0.00 0.00 +0.179 C ATOM 39 C LIG 1 -6.400 -0.218 -0.221 0.00 0.00 +0.060 C ATOM 40 C LIG 1 -7.568 -1.129 -0.576 0.00 0.00 +0.087 C ATOM 41 N LIG 1 -8.139 -1.827 0.585 0.00 0.00 -0.305 NA ATOM 42 C LIG 1 -9.390 -1.213 1.030 0.00 0.00 +0.104 C ATOM 43 C LIG 1 -7.205 -1.961 1.714 0.00 0.00 +0.087 C ATOM 44 C LIG 1 -5.778 -2.208 1.235 0.00 0.00 +0.060 C ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10