REMARK Name = BDB033915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.210 -1.632 1.328 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.651 -1.043 2.694 0.00 0.00 +0.023 C ATOM 3 C LIG 1 2.431 -2.071 3.542 0.00 0.00 +0.034 C ATOM 4 C LIG 1 1.536 -2.837 4.517 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.218 -2.955 3.990 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.462 -1.699 3.953 0.00 0.00 +0.160 C ATOM 7 C LIG 1 0.450 -0.550 3.524 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.400 -0.609 0.501 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.764 -1.138 -0.042 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.175 -1.901 0.482 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.770 0.542 0.284 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.727 -0.233 -0.656 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -2.616 0.379 0.449 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.220 1.563 0.098 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -3.059 1.962 -0.818 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.776 -0.158 1.544 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.045 2.324 1.024 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -3.906 3.808 0.782 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -5.035 4.635 0.768 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -4.910 6.002 0.518 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -3.651 6.568 0.323 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.514 5.764 0.377 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -6.310 4.178 0.964 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -6.384 2.898 1.595 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -2.639 4.394 0.609 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -5.502 1.885 0.894 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -2.534 -0.894 -1.786 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.028 -2.334 -1.568 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.025 -2.559 -0.431 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -5.338 -1.800 -0.617 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -6.237 -2.031 0.509 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -5.758 -1.784 1.377 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -6.444 -3.027 0.582 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 3.494 -1.579 0.251 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.268 -2.173 0.461 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.941 -2.811 -0.253 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 3.904 -0.598 0.869 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.393 -2.288 -0.786 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 6.851 -2.335 -1.164 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.731 -1.704 -0.685 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.813 -0.863 -0.117 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 6.803 -3.406 -1.758 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 9.356 -2.280 -1.436 0.00 0.00 +0.013 C ATOM 44 C LIG 1 8.130 -1.570 -0.889 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.829 -2.265 -2.212 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 3.336 -0.920 -2.657 0.00 0.00 +0.082 A ATOM 47 S LIG 1 4.431 0.355 -3.006 0.00 0.00 -0.072 S ATOM 48 C LIG 1 3.108 1.396 -3.363 0.00 0.00 +0.041 A ATOM 49 C LIG 1 1.918 0.676 -3.233 0.00 0.00 +0.079 A ATOM 50 C LIG 1 0.701 1.330 -3.510 0.00 0.00 +0.030 A ATOM 51 C LIG 1 0.701 2.679 -3.881 0.00 0.00 +0.022 A ATOM 52 C LIG 1 1.902 3.374 -3.986 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 1.883 5.035 -4.435 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 3.126 2.749 -3.739 0.00 0.00 +0.037 A ATOM 55 N LIG 1 2.062 -0.645 -2.841 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16