REMARK Name = BDB043557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.057 -0.154 -0.786 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.397 -1.440 -1.167 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.080 -2.712 -0.576 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.600 -2.613 -0.736 0.00 0.00 +0.026 C ATOM 5 C LIG 1 3.155 -1.363 -0.039 0.00 0.00 +0.051 C ATOM 6 C LIG 1 4.664 -1.285 -0.399 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.456 -0.119 -0.618 0.00 0.00 +0.223 C ATOM 8 O LIG 1 3.125 0.893 -0.844 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.102 -1.498 -0.857 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.579 -1.499 0.466 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.946 -1.584 0.734 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.852 -1.681 -0.317 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.536 -1.774 0.015 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.402 -1.702 -1.634 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.034 -1.617 -1.903 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.567 -4.011 -1.195 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.115 -4.940 -0.386 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.614 -6.123 -0.934 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.445 -7.246 0.075 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.444 -6.402 -2.289 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.231 -5.490 -3.102 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.732 -4.304 -2.560 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.453 1.157 -1.214 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 0.220 1.163 -2.717 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.367 1.047 -3.698 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.644 2.351 -3.548 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -0.811 1.515 -0.427 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -1.007 3.274 -0.192 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -1.067 3.907 -1.496 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -0.008 3.703 0.776 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -2.812 4.963 0.983 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -2.656 3.483 0.592 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -2.771 2.614 1.851 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.769 3.108 -0.403 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 3.049 -1.463 1.514 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 C LIG 1 2.303 -0.358 2.199 0.00 0.00 +0.079 A ATOM 37 S LIG 1 3.092 1.122 2.588 0.00 0.00 -0.076 S ATOM 38 C LIG 1 1.621 1.730 3.224 0.00 0.00 +0.020 A ATOM 39 C LIG 1 0.659 0.743 3.175 0.00 0.00 +0.123 A ATOM 40 N LIG 1 1.040 -0.438 2.569 0.00 0.00 -0.252 NA BRANCH 38 41 ATOM 41 C LIG 1 1.509 3.139 3.707 0.00 0.00 +0.164 C BRANCH 41 42 ATOM 42 C LIG 1 1.589 3.230 5.216 0.00 0.00 +0.310 C ATOM 43 O LIG 1 1.681 2.295 5.996 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 1.513 4.511 5.658 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 1.460 5.179 4.945 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12