REMARK Name = BDB031721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.929 -2.504 0.625 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.715 -2.179 -0.728 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.492 -1.609 -1.097 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.463 -1.365 -0.199 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.589 -0.792 -0.982 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.218 -0.665 -2.259 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.658 -1.710 1.151 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.016 -1.180 -2.304 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.490 -1.202 -3.198 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.885 -2.275 1.538 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.469 1.350 -0.102 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.006 0.185 0.528 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.744 -0.985 0.428 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.555 -2.377 0.962 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.237 -3.119 1.067 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.789 -3.117 0.500 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.547 -2.224 -0.237 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.429 -2.474 -0.654 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.044 -4.285 0.741 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.948 -2.627 2.313 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.950 -0.962 -0.287 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.439 0.163 -0.915 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.679 1.334 -0.819 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.036 3.638 -0.598 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.653 2.438 0.060 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.763 -0.408 -0.430 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.914 -0.579 0.557 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.003 -0.133 -1.062 0.00 0.00 +0.173 A ATOM 29 C LIG 1 -3.985 0.517 -0.306 0.00 0.00 +0.200 A ATOM 30 C LIG 1 -5.219 0.787 -0.908 0.00 0.00 +0.170 A ATOM 31 N LIG 1 -5.409 0.507 -2.208 0.00 0.00 -0.199 NA ATOM 32 C LIG 1 -4.393 -0.086 -2.848 0.00 0.00 +0.226 A ATOM 33 CL LIG 1 -4.664 -0.455 -4.494 0.00 0.00 -0.041 Cl ATOM 34 N LIG 1 -3.210 -0.438 -2.349 0.00 0.00 -0.198 NA BRANCH 30 35 ATOM 35 N LIG 1 -6.271 1.385 -0.203 0.00 0.00 -0.308 N ATOM 36 C LIG 1 -6.638 0.778 1.094 0.00 0.00 +0.134 C ATOM 37 C LIG 1 -8.141 0.452 1.152 0.00 0.00 +0.178 C ATOM 38 O LIG 1 -8.983 1.587 0.910 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -8.465 2.476 -0.092 0.00 0.00 +0.178 C ATOM 40 C LIG 1 -7.416 1.836 -1.015 0.00 0.00 +0.134 C ENDBRANCH 30 35 BRANCH 29 41 ATOM 41 O LIG 1 -3.708 0.836 1.005 0.00 0.00 -0.489 OA ATOM 42 C LIG 1 -3.348 2.219 1.093 0.00 0.00 +0.277 C ENDBRANCH 29 41 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6