REMARK Name = BDB011261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.208 -1.051 0.914 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -0.892 -0.526 -0.342 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.452 -0.290 -0.346 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.449 0.247 -1.302 0.00 0.00 +0.154 C ATOM 5 N LIG 1 2.662 0.131 -0.451 0.00 0.00 -0.282 N ATOM 6 C LIG 1 2.417 -0.442 0.809 0.00 0.00 +0.249 C ATOM 7 O LIG 1 3.215 -0.721 1.687 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.000 -0.669 0.843 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -0.025 -1.143 1.654 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.191 1.674 -1.744 0.00 0.00 -0.021 A ATOM 11 C LIG 1 1.033 2.718 -0.816 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.795 4.026 -1.245 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.717 4.303 -2.607 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 0.425 5.913 -3.138 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 0.876 3.284 -3.543 0.00 0.00 +0.020 A ATOM 16 C LIG 1 1.113 1.976 -3.114 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 19 ATOM 17 C LIG 1 -4.616 -0.814 2.491 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -3.342 -0.476 2.016 0.00 0.00 +0.026 A ATOM 19 C LIG 1 -2.545 -1.430 1.371 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -3.030 -2.742 1.244 0.00 0.00 +0.129 A ATOM 21 C LIG 1 -4.312 -3.077 1.688 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -5.106 -2.114 2.312 0.00 0.00 +0.016 A BRANCH 17 26 ATOM 23 C LIG 1 -7.064 0.783 4.886 0.00 0.00 +0.128 C ATOM 24 N LIG 1 -6.322 -0.177 4.109 0.00 0.00 -0.314 N ATOM 25 H LIG 1 -6.215 -1.107 4.490 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -5.430 0.247 3.145 0.00 0.00 +0.244 C ATOM 27 O LIG 1 -5.267 1.422 2.839 0.00 0.00 -0.270 OA ENDBRANCH 17 26 BRANCH 20 28 ATOM 28 O LIG 1 -2.288 -3.695 0.592 0.00 0.00 -0.494 OA ATOM 29 C LIG 1 -1.666 -4.570 1.532 0.00 0.00 +0.277 C ENDBRANCH 20 28 ENDBRANCH 1 19 BRANCH 5 30 ATOM 30 C LIG 1 3.996 0.353 -1.002 0.00 0.00 +0.078 C ATOM 31 C LIG 1 4.729 -0.972 -1.279 0.00 0.00 +0.025 C ATOM 32 C LIG 1 6.255 -0.831 -1.281 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.714 0.555 -1.720 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.170 1.656 -0.803 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.839 1.291 -0.132 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 6.251 0.777 -3.053 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.650 1.609 -3.363 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 5 30 BRANCH 2 38 ATOM 38 C LIG 1 -1.776 -0.239 -1.471 0.00 0.00 +0.081 C ATOM 39 C LIG 1 -2.676 0.970 -1.222 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.568 -1.447 -1.971 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7