REMARK Name = BDB031921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.708 -2.080 0.096 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.941 -1.984 -1.081 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.558 -1.808 -0.969 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.893 -1.743 0.247 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.511 -1.568 -0.088 0.00 0.00 +0.154 A ATOM 6 N LIG 1 0.350 -1.498 -1.413 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 2.649 -1.862 1.428 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.579 -1.666 -1.912 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.687 -1.665 -2.919 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 4.040 -2.031 1.331 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.602 2.191 -1.585 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.747 1.029 -0.813 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.705 0.089 -1.166 0.00 0.00 -0.007 A ATOM 14 C LIG 1 7.126 -1.229 -0.581 0.00 0.00 +0.081 C ATOM 15 C LIG 1 6.205 -2.272 0.021 0.00 0.00 +0.040 C ATOM 16 C LIG 1 8.273 -1.671 -1.462 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.428 -0.705 -2.440 0.00 0.00 -0.284 N ATOM 18 H LIG 1 9.138 -0.763 -3.154 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.921 -2.693 -1.318 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 7.139 -1.466 0.902 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.518 0.341 -2.280 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.407 1.473 -3.060 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.430 2.407 -2.702 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.385 4.211 -1.912 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.623 3.040 -1.143 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -0.440 -1.456 0.867 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.170 -1.528 1.840 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -1.848 -1.557 0.765 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -2.609 -1.187 1.900 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -4.000 -1.218 1.817 0.00 0.00 +0.079 A ATOM 31 C LIG 1 -4.590 -1.612 0.618 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -3.792 -1.986 -0.441 0.00 0.00 +0.141 A ATOM 33 N LIG 1 -2.443 -1.953 -0.386 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -6.337 -1.646 0.457 0.00 0.00 +0.063 S ATOM 35 O LIG 1 -6.863 -2.236 1.669 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 -6.678 -2.174 -0.845 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 -6.740 0.012 0.468 0.00 0.00 -0.172 NA ATOM 38 C LIG 1 -8.211 0.257 0.674 0.00 0.00 +0.141 C ATOM 39 C LIG 1 -8.518 1.769 0.639 0.00 0.00 +0.134 C ATOM 40 O LIG 1 -8.152 2.273 -0.664 0.00 0.00 -0.371 OA ATOM 41 C LIG 1 -6.708 2.274 -0.610 0.00 0.00 +0.134 C ATOM 42 C LIG 1 -6.409 2.913 0.743 0.00 0.00 +0.035 C ATOM 43 C LIG 1 -7.633 2.573 1.586 0.00 0.00 +0.035 C ATOM 44 C LIG 1 -6.222 0.811 -0.701 0.00 0.00 +0.141 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 45 ATOM 45 O LIG 1 -1.894 -0.830 3.019 0.00 0.00 -0.492 OA ATOM 46 C LIG 1 -2.640 -0.434 4.165 0.00 0.00 +0.277 C ENDBRANCH 29 45 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7