REMARK Name = BDB019984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.177 1.122 0.135 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.143 0.148 -0.821 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.317 0.251 -1.578 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.146 1.366 -1.383 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.842 2.353 -0.431 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.662 2.226 0.316 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.669 -0.778 -2.562 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.186 -2.039 -2.209 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.487 -2.991 -3.150 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -2.293 -2.687 -4.451 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -1.804 -1.472 -4.886 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.489 -0.512 -3.930 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -2.427 -2.392 -0.745 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -3.233 -1.500 -0.094 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.018 -3.610 -0.556 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.270 -2.442 -0.013 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.805 -0.237 1.314 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.218 -1.033 1.108 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.418 1.031 0.947 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.009 2.055 1.270 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.057 -0.496 1.996 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 7.932 -0.497 0.685 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.520 -0.906 0.410 0.00 0.00 -0.015 A ATOM 24 C LIG 1 6.224 -1.722 -0.682 0.00 0.00 +0.126 A ATOM 25 F LIG 1 7.205 -2.123 -1.503 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.925 -2.135 -0.941 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.890 -1.741 -0.092 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.148 -0.928 1.025 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.477 -0.523 1.266 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 2.787 -1.474 3.115 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.402 -2.919 2.881 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.722 -2.592 3.525 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.745 3.554 -0.231 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 N LIG 1 -4.141 3.171 0.012 0.00 0.00 -0.306 N ATOM 35 C LIG 1 -5.048 3.264 -1.012 0.00 0.00 +0.149 C ATOM 36 N LIG 1 -4.742 3.637 -2.208 0.00 0.00 -0.280 NA ATOM 37 H LIG 1 -5.621 3.636 -2.741 0.00 0.00 +0.189 HD ATOM 38 S LIG 1 -6.745 2.926 -0.800 0.00 0.00 -0.091 S ATOM 39 C LIG 1 -6.743 1.969 0.720 0.00 0.00 +0.079 C ATOM 40 C LIG 1 -5.812 2.582 1.741 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -4.377 2.469 1.267 0.00 0.00 +0.108 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8