REMARK Name = BDB020760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.950 -0.602 -0.712 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -0.864 0.817 -0.809 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.001 1.612 -0.056 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.206 2.907 -0.501 0.00 0.00 +0.097 A ATOM 5 N LIG 1 -1.189 2.935 -1.465 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 0.803 0.957 0.915 0.00 0.00 +0.041 A ATOM 7 C LIG 1 0.762 -0.386 1.008 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -1.550 1.683 -1.630 0.00 0.00 +0.206 A ATOM 9 C LIG 1 -0.109 -1.216 0.162 0.00 0.00 +0.000 A ATOM 10 C LIG 1 0.001 -2.704 0.346 0.00 0.00 +0.048 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.443 4.127 -0.046 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.274 5.330 -0.072 0.00 0.00 +0.053 A ATOM 13 C LIG 1 0.303 6.519 0.376 0.00 0.00 +0.121 A ATOM 14 N LIG 1 1.584 6.518 0.813 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 2.281 5.364 0.800 0.00 0.00 +0.113 A ATOM 16 C LIG 1 1.764 4.154 0.385 0.00 0.00 +0.030 A BRANCH 13 17 ATOM 17 N LIG 1 -0.403 7.732 0.354 0.00 0.00 -0.321 N ATOM 18 C LIG 1 0.302 8.843 0.988 0.00 0.00 +0.130 C ATOM 19 C LIG 1 -1.840 7.668 0.598 0.00 0.00 +0.130 C ENDBRANCH 13 17 ENDBRANCH 4 11 BRANCH 7 20 ATOM 20 C LIG 1 1.664 -0.992 2.027 0.00 0.00 +0.245 C ATOM 21 N LIG 1 2.949 -1.131 1.572 0.00 0.00 -0.307 N ATOM 22 H LIG 1 3.198 -0.775 0.654 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 1.254 -1.346 3.126 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 3.993 -1.749 2.360 0.00 0.00 +0.149 C BRANCH 24 25 ATOM 25 C LIG 1 5.081 -2.342 1.509 0.00 0.00 +0.075 A ATOM 26 C LIG 1 6.120 -3.081 2.300 0.00 0.00 +0.257 A ATOM 27 O LIG 1 6.061 -3.166 3.523 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 7.147 -3.656 1.594 0.00 0.00 -0.326 N ATOM 29 H LIG 1 7.835 -4.144 2.155 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 7.309 -3.560 0.233 0.00 0.00 +0.019 A ATOM 31 C LIG 1 8.520 -4.204 -0.360 0.00 0.00 +0.063 C ATOM 32 C LIG 1 6.392 -2.890 -0.480 0.00 0.00 +0.067 A ATOM 33 C LIG 1 5.235 -2.307 0.168 0.00 0.00 +0.132 A BRANCH 33 34 ATOM 34 O LIG 1 4.367 -1.624 -0.662 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 3.644 -2.505 -1.528 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 7 20 BRANCH 1 36 ATOM 36 N LIG 1 -1.870 -1.268 -1.542 0.00 0.00 -0.313 N BRANCH 36 37 ATOM 37 C LIG 1 -3.301 -1.500 -1.172 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -3.537 -2.961 -0.735 0.00 0.00 +0.038 C ATOM 39 C LIG 1 -4.641 -3.109 0.315 0.00 0.00 +0.086 C ATOM 40 N LIG 1 -5.737 -2.191 0.011 0.00 0.00 -0.294 NA ATOM 41 C LIG 1 -5.326 -0.787 0.177 0.00 0.00 +0.086 C ATOM 42 C LIG 1 -3.835 -0.540 -0.103 0.00 0.00 +0.038 C BRANCH 40 43 ATOM 43 C LIG 1 -6.949 -2.512 0.814 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 -8.229 -1.686 0.576 0.00 0.00 +0.402 C ATOM 45 F LIG 1 -9.253 -2.197 1.304 0.00 0.00 -0.169 F ATOM 46 F LIG 1 -8.074 -0.396 0.953 0.00 0.00 -0.169 F ATOM 47 F LIG 1 -8.607 -1.699 -0.721 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 BRANCH 36 49 ATOM 48 C LIG 1 -1.552 -1.010 -3.978 0.00 0.00 +0.024 C ATOM 49 C LIG 1 -1.412 -1.931 -2.779 0.00 0.00 +0.103 C ENDBRANCH 36 49 ENDBRANCH 1 36 TORSDOF 11