REMARK Name = BDB023751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.583 -0.248 0.065 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.643 -0.735 0.425 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.728 -1.398 1.197 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.668 0.257 0.138 0.00 0.00 +0.134 C ATOM 5 C LIG 1 2.172 0.862 1.448 0.00 0.00 +0.047 C ATOM 6 C LIG 1 0.776 1.294 -0.620 0.00 0.00 +0.265 C ATOM 7 O LIG 1 1.167 2.336 -1.130 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 -0.556 0.893 -0.572 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.945 0.472 2.296 0.00 0.00 +0.224 C ATOM 10 N LIG 1 -2.283 -0.641 1.803 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.900 -0.947 0.418 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -1.772 -2.476 0.385 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -1.425 -2.857 1.825 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -2.174 -1.818 2.654 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -3.252 0.513 3.490 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -0.013 -2.754 2.043 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 0.154 -3.110 2.937 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.309 1.616 1.330 0.00 0.00 +0.116 C BRANCH 18 23 ATOM 19 C LIG 1 -6.478 1.127 -2.717 0.00 0.00 +0.066 C ATOM 20 C LIG 1 -5.929 0.981 -1.342 0.00 0.00 +0.048 A ATOM 21 N LIG 1 -6.603 0.251 -0.454 0.00 0.00 -0.215 NA ATOM 22 S LIG 1 -5.790 0.260 0.986 0.00 0.00 +0.008 S ATOM 23 C LIG 1 -4.484 1.236 0.457 0.00 0.00 +0.022 A ATOM 24 C LIG 1 -4.713 1.567 -0.867 0.00 0.00 +0.036 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -3.502 3.012 1.990 0.00 0.00 -0.000 C ATOM 26 C LIG 1 -2.221 3.467 2.702 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -4.702 3.150 2.932 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.795 -0.313 -0.716 0.00 0.00 -0.016 A ATOM 29 C LIG 1 3.751 0.544 -1.290 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.801 0.043 -2.068 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.928 -1.332 -2.292 0.00 0.00 -0.010 A ATOM 32 C LIG 1 3.990 -2.196 -1.718 0.00 0.00 +0.009 A ATOM 33 C LIG 1 2.940 -1.694 -0.940 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 6.031 -1.847 -3.102 0.00 0.00 +0.042 A ATOM 35 C LIG 1 7.404 -1.743 -2.921 0.00 0.00 +0.053 A ATOM 36 C LIG 1 8.110 -1.081 -1.791 0.00 0.00 +0.067 C ATOM 37 N LIG 1 8.174 -2.334 -3.914 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 7.389 -2.872 -4.819 0.00 0.00 +0.156 A ATOM 39 S LIG 1 5.707 -2.715 -4.552 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7