REMARK Name = BDB019448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.136 0.668 -0.604 0.00 0.00 +0.113 C ATOM 2 N LIG 1 -1.060 -0.101 -1.489 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -2.267 -0.723 -1.222 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.956 -1.136 -2.167 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.647 0.019 -2.881 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.291 1.216 -2.923 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.985 1.121 -1.576 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -0.823 1.898 0.001 0.00 0.00 +0.042 C ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 1.315 0.474 1.397 0.00 0.00 -0.309 N ATOM 10 H LIG 1 1.481 1.462 1.272 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 0.568 -0.215 0.462 0.00 0.00 +0.237 C ATOM 12 O LIG 1 0.527 -1.442 0.435 0.00 0.00 -0.273 OA BRANCH 9 13 ATOM 13 C LIG 1 2.166 -0.212 2.344 0.00 0.00 +0.139 C BRANCH 13 17 ATOM 14 C LIG 1 6.251 -0.161 0.916 0.00 0.00 -0.010 A ATOM 15 C LIG 1 5.343 -1.119 0.448 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.027 -1.138 0.917 0.00 0.00 +0.006 A ATOM 17 C LIG 1 3.595 -0.202 1.867 0.00 0.00 -0.030 A ATOM 18 C LIG 1 4.500 0.762 2.328 0.00 0.00 +0.006 A ATOM 19 C LIG 1 5.817 0.780 1.858 0.00 0.00 +0.009 A BRANCH 14 22 ATOM 20 C LIG 1 7.774 2.195 -0.685 0.00 0.00 +0.067 C ATOM 21 C LIG 1 8.312 0.876 -0.255 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.627 -0.125 0.422 0.00 0.00 +0.042 A ATOM 23 S LIG 1 8.672 -1.466 0.678 0.00 0.00 -0.075 S ATOM 24 C LIG 1 9.931 -0.618 -0.112 0.00 0.00 +0.156 A ATOM 25 N LIG 1 9.636 0.584 -0.551 0.00 0.00 -0.252 NA ENDBRANCH 14 22 ENDBRANCH 13 17 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 6 26 ATOM 26 O LIG 1 1.241 1.152 -3.971 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 0.751 1.113 -4.812 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -2.771 -0.925 0.234 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -4.152 -0.413 0.364 0.00 0.00 -0.281 N ATOM 30 C LIG 1 -4.442 0.856 0.845 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -3.690 1.668 1.349 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -5.874 1.085 0.632 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -6.400 -0.029 -0.013 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -7.742 -0.075 -0.344 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -8.542 1.025 -0.013 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.996 2.147 0.639 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.640 2.186 0.968 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -5.325 -1.040 -0.241 0.00 0.00 +0.144 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -2.571 -2.383 0.741 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -3.086 -3.500 -0.171 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -3.111 -2.561 2.164 0.00 0.00 +0.009 C ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 8