REMARK Name = BDB064655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.975 0.119 -2.447 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.286 1.236 -2.045 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.785 2.080 -1.780 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.439 -0.987 -2.526 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.223 -0.563 -0.622 0.00 0.00 +0.230 C ATOM 6 N LIG 1 -3.452 -0.429 -1.999 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -2.467 0.315 -2.786 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -3.066 1.712 -2.874 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -4.543 1.387 -3.123 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.783 0.049 -2.385 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.306 -0.010 -0.025 0.00 0.00 -0.274 OA BRANCH 5 12 ATOM 12 C LIG 1 -4.152 -1.473 0.128 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -3.609 -2.811 0.601 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -4.643 -2.771 -0.482 0.00 0.00 +0.025 C BRANCH 12 19 ATOM 15 C LIG 1 -6.191 1.193 4.020 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -5.960 0.432 2.772 0.00 0.00 +0.081 A ATOM 17 N LIG 1 -6.975 0.199 1.931 0.00 0.00 -0.083 NA ATOM 18 O LIG 1 -6.433 -0.525 0.883 0.00 0.00 -0.358 OA ATOM 19 C LIG 1 -5.104 -0.712 1.101 0.00 0.00 +0.152 A ATOM 20 C LIG 1 -4.754 -0.123 2.290 0.00 0.00 +0.071 A ENDBRANCH 12 19 ENDBRANCH 5 12 BRANCH 9 21 ATOM 21 O LIG 1 -4.780 1.264 -4.527 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 -4.402 0.426 -4.847 0.00 0.00 +0.210 HD ENDBRANCH 9 21 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 1.097 1.155 -1.578 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 C LIG 1 1.650 2.591 -1.611 0.00 0.00 +0.231 C ATOM 25 O LIG 1 0.932 3.589 -1.544 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.006 2.720 -1.706 0.00 0.00 -0.328 N ATOM 27 H LIG 1 3.386 3.657 -1.640 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 3.630 1.945 -1.512 0.00 0.00 +0.145 HD ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 1.177 0.573 -0.154 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 2.580 0.193 0.262 0.00 0.00 -0.045 A ATOM 31 C LIG 1 3.208 -0.922 -0.306 0.00 0.00 +0.004 A ATOM 32 C LIG 1 4.514 -1.262 0.059 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.225 -0.502 1.001 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.583 0.612 1.567 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.276 0.954 1.207 0.00 0.00 +0.004 A BRANCH 33 36 ATOM 36 C LIG 1 6.598 -0.865 1.391 0.00 0.00 -0.018 A ATOM 37 C LIG 1 7.601 -1.055 0.425 0.00 0.00 +0.008 A ATOM 38 C LIG 1 8.905 -1.398 0.796 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.227 -1.558 2.141 0.00 0.00 +0.000 A ATOM 40 C LIG 1 8.248 -1.378 3.115 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.945 -1.034 2.742 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 2 23 TORSDOF 9