REMARK Name = BDB010712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.424 0.001 -0.189 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -0.551 -0.963 0.008 0.00 0.00 +0.116 A ATOM 3 C LIG 1 0.136 -1.981 0.663 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.433 -3.078 1.187 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -1.752 -3.121 1.003 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -2.503 -2.229 0.328 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 1.472 -1.757 0.690 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.910 -1.144 -0.225 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.649 -0.627 0.049 0.00 0.00 +0.202 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.472 -4.273 1.583 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -1.706 -5.180 2.245 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -2.597 -6.114 2.670 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -2.334 -7.116 3.311 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -3.825 -5.700 2.236 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -4.697 -6.188 2.393 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -3.747 -4.533 1.547 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.766 -0.366 -1.102 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.939 0.244 -0.635 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.753 0.948 -1.516 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.178 1.723 -0.957 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.384 1.014 -2.850 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.275 0.421 -3.352 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.510 -0.270 -2.471 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.849 -0.056 -0.255 0.00 0.00 -0.289 N ATOM 25 C LIG 1 3.221 0.190 -1.687 0.00 0.00 +0.132 C ATOM 26 C LIG 1 4.727 -0.105 -1.950 0.00 0.00 +0.187 C ATOM 27 O LIG 1 5.187 -1.369 -1.452 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 4.739 -1.663 -0.120 0.00 0.00 +0.179 C ATOM 29 C LIG 1 3.990 -0.515 0.568 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 2.342 -0.499 -2.731 0.00 0.00 -0.025 A ATOM 31 C LIG 1 2.231 -1.897 -2.810 0.00 0.00 +0.005 A ATOM 32 C LIG 1 1.424 -2.498 -3.778 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.725 -1.714 -4.690 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.831 -0.327 -4.636 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.635 0.276 -3.666 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 37 ATOM 36 C LIG 1 -0.625 2.092 -1.212 0.00 0.00 +0.031 C ATOM 37 C LIG 1 0.307 1.468 -0.178 0.00 0.00 +0.091 C BRANCH 37 38 ATOM 38 C LIG 1 0.141 2.028 1.271 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -1.202 1.681 1.943 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -1.684 2.728 2.952 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.550 3.400 3.729 0.00 0.00 -0.014 C ATOM 42 C LIG 1 0.107 2.428 4.714 0.00 0.00 +0.007 C ATOM 43 C LIG 1 0.487 4.035 2.785 0.00 0.00 +0.003 C ATOM 44 C LIG 1 0.400 3.541 1.337 0.00 0.00 +0.006 C ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 6