REMARK Name = BDB045303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.457 0.870 0.553 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -1.359 -0.077 0.059 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.874 -1.354 -0.013 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -1.566 -2.305 -0.557 0.00 0.00 -0.247 NA ATOM 5 C LIG 1 -2.760 -1.548 -1.119 0.00 0.00 +0.113 C ATOM 6 C LIG 1 -2.456 -1.406 -2.634 0.00 0.00 +0.044 C ATOM 7 S LIG 1 0.710 -1.465 0.689 0.00 0.00 -0.045 S ATOM 8 C LIG 1 -2.721 -0.092 -0.432 0.00 0.00 +0.151 C ATOM 9 C LIG 1 0.726 0.284 0.871 0.00 0.00 +0.097 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -3.718 0.122 0.699 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -4.774 1.034 0.529 0.00 0.00 +0.045 A ATOM 12 C LIG 1 -5.710 1.232 1.543 0.00 0.00 +0.142 A ATOM 13 F LIG 1 -6.694 2.121 1.340 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -5.620 0.529 2.740 0.00 0.00 +0.076 A ATOM 15 CL LIG 1 -6.771 0.776 3.995 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -4.584 -0.383 2.927 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -3.641 -0.586 1.914 0.00 0.00 +0.007 A ENDBRANCH 8 10 BRANCH 9 18 ATOM 18 C LIG 1 1.952 0.924 1.401 0.00 0.00 +0.256 C ATOM 19 N LIG 1 2.713 1.679 0.524 0.00 0.00 -0.283 N ATOM 20 C LIG 1 2.486 1.831 -0.923 0.00 0.00 +0.163 C ATOM 21 C LIG 1 3.680 2.657 -1.412 0.00 0.00 +0.034 C ATOM 22 C LIG 1 4.043 3.499 -0.203 0.00 0.00 +0.024 C ATOM 23 C LIG 1 3.774 2.578 0.994 0.00 0.00 +0.074 C ATOM 24 C LIG 1 3.426 3.427 2.217 0.00 0.00 +0.028 C ATOM 25 O LIG 1 2.251 0.763 2.582 0.00 0.00 -0.269 OA BRANCH 20 26 ATOM 26 C LIG 1 2.306 0.580 -1.818 0.00 0.00 +0.236 C ATOM 27 N LIG 1 3.121 -0.536 -1.698 0.00 0.00 -0.297 N ATOM 28 C LIG 1 4.415 -0.563 -1.009 0.00 0.00 +0.130 C ATOM 29 C LIG 1 4.775 -1.971 -0.542 0.00 0.00 +0.035 C ATOM 30 C LIG 1 4.502 -2.336 0.900 0.00 0.00 +0.025 C ATOM 31 C LIG 1 5.914 -2.115 0.442 0.00 0.00 +0.025 C ATOM 32 N LIG 1 4.632 -3.047 -1.555 0.00 0.00 -0.308 NA ATOM 33 H LIG 1 5.292 -2.893 -2.317 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 3.265 -3.016 -2.094 0.00 0.00 +0.100 C ATOM 35 C LIG 1 2.898 -1.632 -2.655 0.00 0.00 +0.123 C ATOM 36 O LIG 1 1.435 0.639 -2.698 0.00 0.00 -0.274 OA ENDBRANCH 20 26 ENDBRANCH 9 18 BRANCH 5 37 ATOM 37 C LIG 1 -4.065 -2.317 -0.946 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.264 -1.848 -1.488 0.00 0.00 +0.118 A ATOM 39 N LIG 1 -6.461 -2.461 -1.357 0.00 0.00 -0.243 NA ATOM 40 C LIG 1 -6.469 -3.611 -0.654 0.00 0.00 +0.129 A ATOM 41 CL LIG 1 -8.007 -4.353 -0.512 0.00 0.00 -0.062 Cl ATOM 42 C LIG 1 -5.349 -4.179 -0.079 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -4.131 -3.520 -0.231 0.00 0.00 +0.010 A ENDBRANCH 5 37 BRANCH 1 45 ATOM 44 C LIG 1 -1.402 2.997 -0.510 0.00 0.00 +0.014 C ATOM 45 C LIG 1 -0.745 2.348 0.708 0.00 0.00 +0.031 C ATOM 46 C LIG 1 -1.519 2.658 1.990 0.00 0.00 +0.014 C ENDBRANCH 1 45 TORSDOF 5