REMARK Name = BDB023840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.117 -0.128 -1.254 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.167 -1.195 -0.399 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.839 -0.796 0.742 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.028 -1.761 1.811 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.405 -2.964 1.524 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -2.445 -4.124 2.370 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -1.335 -5.003 1.817 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.284 -4.657 0.331 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.760 -3.236 0.317 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -3.675 -1.549 2.831 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.206 0.565 0.572 0.00 0.00 +0.018 A ATOM 12 N LIG 1 -1.612 -2.404 -0.667 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.762 0.945 -0.685 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -3.875 1.472 1.479 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -3.384 1.718 2.752 0.00 0.00 +0.178 A ATOM 16 O LIG 1 -2.237 1.219 3.294 0.00 0.00 -0.452 OA ATOM 17 C LIG 1 -2.300 1.758 4.627 0.00 0.00 +0.467 C ATOM 18 O LIG 1 -3.396 2.676 4.822 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 -4.036 2.559 3.624 0.00 0.00 +0.209 A ATOM 20 C LIG 1 -5.201 3.214 3.276 0.00 0.00 +0.175 A ATOM 21 C LIG 1 -5.720 2.994 1.999 0.00 0.00 +0.082 A ATOM 22 C LIG 1 -5.059 2.124 1.102 0.00 0.00 +0.029 A BRANCH 21 23 ATOM 23 C LIG 1 -6.981 3.635 1.564 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -8.011 3.585 2.218 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -6.931 4.279 0.356 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -6.049 4.541 -0.062 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -7.745 4.833 0.123 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -5.780 4.075 4.159 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -5.301 3.985 5.004 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 11 14 BRANCH 1 30 ATOM 30 C LIG 1 -1.431 -0.118 -2.537 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.649 0.277 -1.272 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.019 0.593 -0.539 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.089 -0.174 -2.454 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.733 -0.526 -3.444 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 4.388 -0.050 -1.310 0.00 0.00 +0.123 A ATOM 36 N LIG 1 4.691 0.460 -0.095 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.686 0.901 0.695 0.00 0.00 +0.134 A ATOM 38 C LIG 1 2.352 0.859 0.338 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 1.157 1.450 1.433 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 2.019 0.328 -0.910 0.00 0.00 +0.057 A ATOM 41 C LIG 1 3.054 -0.138 -1.725 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 5.634 1.359 -3.746 0.00 0.00 +0.030 C ATOM 43 C LIG 1 5.417 -0.147 -3.555 0.00 0.00 +0.097 C ATOM 44 N LIG 1 5.424 -0.529 -2.118 0.00 0.00 -0.308 N ATOM 45 C LIG 1 6.762 -0.490 -1.490 0.00 0.00 +0.135 C ATOM 46 C LIG 1 7.776 -1.264 -2.346 0.00 0.00 +0.179 C ATOM 47 O LIG 1 7.805 -0.791 -3.701 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 6.510 -0.951 -4.300 0.00 0.00 +0.182 C ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7