REMARK Name = BDB011038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 1.274 0.082 0.00 0.00 +0.151 A ATOM 2 N LIG 1 -0.555 0.089 -0.425 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.477 -0.923 -0.200 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.470 -0.316 0.550 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -3.545 -0.943 1.048 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -3.577 -2.244 0.756 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.679 -2.931 0.018 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.613 -2.277 -0.497 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.232 1.008 0.708 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.722 -3.009 1.290 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -4.734 -4.335 0.989 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -5.864 -4.797 1.586 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -6.262 -5.948 1.567 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -6.444 -3.722 2.198 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -7.304 -3.741 2.730 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -5.720 -2.588 2.011 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.734 -3.074 -1.334 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.073 -4.083 -0.794 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.904 -4.826 -1.627 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.920 -6.047 -0.980 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.899 -4.548 -2.984 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.123 -3.594 -3.552 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.685 -2.897 -2.718 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.513 2.708 0.007 0.00 0.00 +0.165 C ATOM 25 C LIG 1 -0.120 3.098 1.450 0.00 0.00 +0.057 C BRANCH 24 26 ATOM 26 C LIG 1 -1.561 3.671 -0.565 0.00 0.00 +0.088 A ATOM 27 N LIG 1 -1.573 5.003 -0.138 0.00 0.00 -0.246 NA ATOM 28 C LIG 1 -2.531 5.672 -0.740 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -2.842 7.105 -0.490 0.00 0.00 +0.073 C ATOM 30 S LIG 1 -3.445 4.782 -1.887 0.00 0.00 -0.080 S ATOM 31 C LIG 1 -2.505 3.394 -1.542 0.00 0.00 +0.073 A ENDBRANCH 24 26 BRANCH 24 33 ATOM 32 C LIG 1 1.376 3.866 -0.991 0.00 0.00 +0.195 C ATOM 33 O LIG 1 0.647 2.654 -0.845 0.00 0.00 -0.363 OA ENDBRANCH 24 33 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.756 -0.082 -1.034 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.938 -0.003 -0.047 0.00 0.00 +0.009 C ATOM 36 C LIG 1 3.261 0.048 -0.827 0.00 0.00 +0.005 C ATOM 37 C LIG 1 4.469 0.100 0.106 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.473 -1.072 1.095 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.660 -0.969 2.050 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.154 -1.127 1.875 0.00 0.00 +0.003 C ATOM 41 C LIG 1 1.947 -1.182 0.939 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7