REMARK Name = BDB052494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.382 -4.138 -0.022 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -1.175 -3.641 0.490 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.265 -4.432 1.178 0.00 0.00 +0.180 A ATOM 4 N LIG 1 0.830 -3.716 1.568 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.620 -2.477 1.158 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -0.452 -5.746 1.423 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -1.618 -6.233 0.947 0.00 0.00 +0.130 A ATOM 8 N LIG 1 -0.584 -2.404 0.494 0.00 0.00 -0.335 N ATOM 9 H LIG 1 -0.964 -1.571 0.073 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -2.581 -5.506 0.250 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 -4.149 -6.412 -0.327 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -3.936 -0.558 -1.516 0.00 0.00 -0.292 NA ATOM 13 C LIG 1 -3.861 -1.699 -2.461 0.00 0.00 +0.104 C ATOM 14 C LIG 1 -2.915 -2.837 -2.018 0.00 0.00 +0.120 C ATOM 15 N LIG 1 -3.324 -3.378 -0.714 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.210 -2.533 0.107 0.00 0.00 +0.120 C ATOM 17 C LIG 1 -3.914 -1.032 -0.104 0.00 0.00 +0.104 C BRANCH 12 18 ATOM 18 C LIG 1 -2.850 0.403 -1.786 0.00 0.00 +0.158 C BRANCH 18 21 ATOM 19 C LIG 1 -4.965 2.639 -1.641 0.00 0.00 +0.150 C ATOM 20 N LIG 1 -3.789 2.555 -0.809 0.00 0.00 -0.336 N ATOM 21 C LIG 1 -2.830 1.570 -0.844 0.00 0.00 +0.124 A ATOM 22 N LIG 1 -1.910 1.786 0.080 0.00 0.00 -0.239 NA ATOM 23 C LIG 1 -2.280 2.945 0.711 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -3.444 3.439 0.175 0.00 0.00 +0.106 A ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 C LIG 1 1.528 -1.340 1.352 0.00 0.00 +0.017 A ATOM 26 C LIG 1 2.822 -1.575 1.839 0.00 0.00 +0.012 A ATOM 27 C LIG 1 3.724 -0.524 2.034 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.350 0.793 1.745 0.00 0.00 -0.033 A ATOM 29 C LIG 1 2.055 1.035 1.268 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.154 -0.018 1.073 0.00 0.00 +0.012 A BRANCH 28 31 ATOM 31 C LIG 1 4.316 1.938 1.964 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 4.585 2.712 0.741 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 5.341 3.939 1.069 0.00 0.00 +0.113 C ATOM 34 C LIG 1 5.688 4.736 -0.198 0.00 0.00 +0.175 C ATOM 35 O LIG 1 6.453 3.943 -1.115 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 5.714 2.769 -1.478 0.00 0.00 +0.175 C ATOM 37 C LIG 1 5.363 1.925 -0.242 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 25 TORSDOF 6