REMARK Name = BDB038704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.586 -0.149 0.762 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -0.249 0.260 0.709 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.671 -0.489 -0.009 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.311 -1.619 -0.662 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.979 -2.034 -0.623 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.940 -1.319 0.086 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.027 -0.123 -0.098 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.667 0.935 0.531 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.258 1.771 1.314 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 4.068 0.895 0.090 0.00 0.00 +0.045 A ATOM 11 C LIG 1 4.221 -0.183 -0.771 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.451 -0.441 -1.326 0.00 0.00 +0.129 A ATOM 13 C LIG 1 6.530 0.387 -1.015 0.00 0.00 +0.044 A ATOM 14 C LIG 1 6.372 1.484 -0.136 0.00 0.00 -0.019 A ATOM 15 F LIG 1 5.618 -1.476 -2.158 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.113 1.742 0.426 0.00 0.00 +0.019 A ATOM 17 C LIG 1 2.929 -0.900 -0.936 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 7.551 2.366 0.180 0.00 0.00 +0.191 C BRANCH 18 19 ATOM 19 O LIG 1 7.982 3.046 -0.990 0.00 0.00 -0.390 OA ATOM 20 H LIG 1 7.192 3.250 -1.519 0.00 0.00 +0.210 HD ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 3 7 BRANCH 1 22 ATOM 21 C LIG 1 -3.653 1.322 0.906 0.00 0.00 +0.030 A ATOM 22 C LIG 1 -2.581 0.628 1.522 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -2.462 0.683 2.927 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -3.373 1.401 3.703 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -4.408 2.080 3.080 0.00 0.00 +0.124 A ATOM 26 F LIG 1 -5.282 2.775 3.820 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -4.554 2.052 1.699 0.00 0.00 +0.050 A BRANCH 21 30 ATOM 28 C LIG 1 -6.075 0.184 -0.681 0.00 0.00 +0.152 C ATOM 29 N LIG 1 -4.919 0.841 -1.227 0.00 0.00 -0.317 N ATOM 30 C LIG 1 -3.831 1.333 -0.546 0.00 0.00 +0.164 A ATOM 31 N LIG 1 -2.975 1.803 -1.435 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 -3.508 1.631 -2.691 0.00 0.00 -0.138 NA ATOM 33 C LIG 1 -4.675 1.052 -2.549 0.00 0.00 +0.225 A ENDBRANCH 21 30 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 -1.353 -3.284 -1.382 0.00 0.00 +0.038 C ATOM 35 C LIG 1 -0.489 -4.520 -1.271 0.00 0.00 +0.010 C ATOM 36 C LIG 1 -1.849 -4.506 -0.641 0.00 0.00 +0.010 C ENDBRANCH 5 34 TORSDOF 6