REMARK Name = BDB023677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.499 -2.390 -0.073 0.00 0.00 +0.134 C ATOM 2 C LIG 1 1.664 -3.189 1.257 0.00 0.00 +0.265 C ATOM 3 O LIG 1 2.620 -3.893 1.552 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 0.524 -3.041 2.034 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 -0.280 -2.247 1.384 0.00 0.00 +0.109 C ATOM 6 N LIG 1 0.199 -1.757 0.188 0.00 0.00 -0.316 N ATOM 7 H LIG 1 -0.485 -1.801 -0.570 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 1.379 -3.360 -1.249 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.697 -1.927 1.886 0.00 0.00 +0.140 C ATOM 10 N LIG 1 -2.262 -0.733 1.233 0.00 0.00 -0.288 N ATOM 11 C LIG 1 -2.712 -0.794 -0.067 0.00 0.00 +0.235 C ATOM 12 O LIG 1 -2.470 -1.808 -0.739 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -2.453 0.341 2.206 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -1.626 -0.078 3.419 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -1.710 -1.599 3.384 0.00 0.00 +0.062 C BRANCH 11 16 ATOM 16 C LIG 1 -3.420 0.386 -0.752 0.00 0.00 +0.165 C ATOM 17 N LIG 1 -4.317 1.198 0.135 0.00 0.00 -0.170 NA ATOM 18 C LIG 1 -4.298 2.656 -0.208 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -2.894 3.229 -0.057 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.817 2.393 -0.742 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -2.398 1.230 -1.530 0.00 0.00 +0.030 C BRANCH 17 22 ATOM 22 S LIG 1 -5.933 0.624 0.254 0.00 0.00 +0.030 S ATOM 23 O LIG 1 -6.580 1.405 1.286 0.00 0.00 -0.158 OA ATOM 24 O LIG 1 -6.467 0.578 -1.090 0.00 0.00 -0.158 OA ATOM 25 C LIG 1 -5.776 -1.046 0.859 0.00 0.00 +0.215 C ENDBRANCH 17 22 ENDBRANCH 11 16 BRANCH 14 26 ATOM 26 O LIG 1 -0.277 0.366 3.300 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.072 0.104 2.430 0.00 0.00 +0.210 HD ENDBRANCH 14 26 ENDBRANCH 5 9 BRANCH 1 31 ATOM 28 C LIG 1 4.625 0.577 -0.786 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.275 0.931 -0.882 0.00 0.00 +0.009 A ATOM 30 C LIG 1 2.270 -0.015 -0.650 0.00 0.00 +0.007 A ATOM 31 C LIG 1 2.584 -1.342 -0.306 0.00 0.00 -0.016 A ATOM 32 C LIG 1 3.944 -1.690 -0.229 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.949 -0.744 -0.461 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 6.954 0.535 -3.025 0.00 0.00 +0.067 C ATOM 35 C LIG 1 6.701 1.560 -1.977 0.00 0.00 +0.053 A ATOM 36 C LIG 1 5.681 1.556 -1.034 0.00 0.00 +0.042 A ATOM 37 S LIG 1 5.802 2.963 -0.052 0.00 0.00 -0.075 S ATOM 38 C LIG 1 7.180 3.450 -0.941 0.00 0.00 +0.156 A ATOM 39 N LIG 1 7.553 2.653 -1.916 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 1 31 TORSDOF 6