REMARK Name = BDB019363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.062 -0.567 -1.820 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.324 0.103 -2.143 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -3.582 -0.133 -1.623 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -4.543 0.557 -1.971 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.129 1.102 -3.182 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.631 1.087 -3.495 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.195 -0.310 -3.051 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.531 -0.794 0.027 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.659 -1.737 -0.316 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.368 0.049 -0.586 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.556 1.208 -0.222 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.371 -0.362 1.120 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.344 0.474 -0.365 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.327 1.429 -0.481 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.047 1.159 0.007 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.763 -0.068 0.625 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.780 -1.026 0.730 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.062 -0.754 0.245 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.997 1.196 1.306 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.849 1.057 -0.167 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.686 0.754 -0.860 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.006 0.718 -2.546 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.644 1.098 -2.227 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.970 1.250 -0.963 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.353 1.258 -4.875 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.665 2.143 -5.129 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.722 -1.238 -0.546 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -3.213 -0.777 0.749 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -2.418 -1.548 1.575 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -1.996 -2.672 1.380 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -2.122 -0.733 2.757 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -2.721 0.515 2.588 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -2.582 1.494 3.559 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -1.829 1.191 4.705 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -1.232 -0.081 4.859 0.00 0.00 +0.019 A ATOM 36 C LIG 1 -1.376 -1.060 3.874 0.00 0.00 +0.014 A ATOM 37 C LIG 1 -3.447 0.564 1.282 0.00 0.00 +0.144 C BRANCH 34 38 ATOM 38 C LIG 1 -1.662 2.180 5.731 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -1.524 2.974 6.566 0.00 0.00 -0.191 NA ENDBRANCH 34 38 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 -5.122 -1.904 -0.437 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -6.237 -1.026 0.132 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -5.556 -2.502 -1.781 0.00 0.00 +0.009 C ENDBRANCH 27 40 ENDBRANCH 3 27 TORSDOF 9