REMARK Name = BDB016927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.317 0.342 -0.067 0.00 0.00 +0.144 A ATOM 2 N LIG 1 2.263 -0.192 0.672 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.344 -0.539 1.620 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.173 -0.119 -0.118 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.261 -0.440 -0.066 0.00 0.00 +0.162 C ATOM 6 N LIG 1 -0.645 0.023 -1.433 0.00 0.00 -0.237 N ATOM 7 C LIG 1 0.434 0.565 -2.171 0.00 0.00 +0.273 C ATOM 8 O LIG 1 0.461 1.018 -3.304 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 1.567 0.450 -1.283 0.00 0.00 +0.150 A ATOM 10 N LIG 1 2.892 0.735 -1.270 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.952 -0.224 -1.913 0.00 0.00 +0.131 A ATOM 12 N LIG 1 -2.765 -0.920 -1.080 0.00 0.00 -0.211 NA ATOM 13 C LIG 1 -4.003 -1.123 -1.566 0.00 0.00 +0.180 A ATOM 14 C LIG 1 -4.514 -0.729 -2.791 0.00 0.00 +0.134 A ATOM 15 N LIG 1 -5.817 -1.142 -2.896 0.00 0.00 -0.128 NA ATOM 16 N LIG 1 -6.141 -1.775 -1.773 0.00 0.00 -0.063 NA ATOM 17 C LIG 1 -3.674 -0.019 -3.655 0.00 0.00 -0.016 A ATOM 18 C LIG 1 -4.090 0.478 -5.005 0.00 0.00 +0.046 C ATOM 19 N LIG 1 -5.056 -1.757 -0.973 0.00 0.00 -0.230 N ATOM 20 C LIG 1 -5.109 -2.354 0.332 0.00 0.00 +0.176 C ATOM 21 C LIG 1 -2.369 0.228 -3.173 0.00 0.00 +0.049 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.962 0.277 1.074 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.134 1.673 1.082 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.768 2.307 2.154 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.231 1.553 3.229 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -3.011 2.334 4.549 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -2.065 0.171 3.244 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.431 -0.465 2.172 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 5.117 0.024 1.697 0.00 0.00 +0.225 A ATOM 30 C LIG 1 4.696 0.442 0.428 0.00 0.00 +0.079 A ATOM 31 C LIG 1 5.679 0.986 -0.410 0.00 0.00 +0.018 A ATOM 32 C LIG 1 6.998 1.092 0.022 0.00 0.00 +0.021 A ATOM 33 C LIG 1 7.304 0.646 1.294 0.00 0.00 +0.114 A ATOM 34 N LIG 1 6.396 0.115 2.140 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 4.708 -0.907 3.815 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.168 -0.510 2.557 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 4