REMARK Name = BDB025438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.394 0.375 0.409 0.00 0.00 -0.160 NA ATOM 2 C LIG 1 2.019 0.891 0.080 0.00 0.00 +0.166 C ATOM 3 C LIG 1 1.272 -0.200 -0.606 0.00 0.00 +0.069 A ATOM 4 C LIG 1 1.796 -1.373 -1.105 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.702 -2.053 -1.648 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -0.428 -1.368 -1.518 0.00 0.00 -0.149 NA ATOM 7 C LIG 1 3.240 -1.683 -1.001 0.00 0.00 +0.057 C ATOM 8 N LIG 1 -0.078 -0.206 -0.898 0.00 0.00 -0.201 N ATOM 9 C LIG 1 -1.027 0.803 -0.643 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -0.647 1.850 -0.125 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 4.023 -0.383 -0.729 0.00 0.00 +0.116 C ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.461 0.486 -1.043 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.349 0.147 0.146 0.00 0.00 -0.014 A ATOM 14 C LIG 1 -4.666 0.639 0.195 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.466 0.341 1.306 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.983 -0.446 2.351 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.695 -0.962 2.287 0.00 0.00 +0.000 A ATOM 18 N LIG 1 -5.242 1.353 -0.860 0.00 0.00 -0.344 N ATOM 19 H LIG 1 -5.744 2.177 -0.538 0.00 0.00 +0.146 HD ATOM 20 C LIG 1 -4.474 1.536 -2.079 0.00 0.00 +0.102 C ATOM 21 C LIG 1 -2.885 -0.677 1.188 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.002 1.728 -1.775 0.00 0.00 +0.036 C ENDBRANCH 9 12 BRANCH 1 23 ATOM 23 S LIG 1 4.364 1.579 1.092 0.00 0.00 +0.097 S ATOM 24 O LIG 1 3.598 2.287 2.087 0.00 0.00 -0.141 OA ATOM 25 O LIG 1 5.053 2.253 0.020 0.00 0.00 -0.141 OA BRANCH 23 27 ATOM 26 C LIG 1 5.018 -0.243 2.950 0.00 0.00 +0.129 C ATOM 27 N LIG 1 5.486 0.630 1.879 0.00 0.00 -0.183 NA ATOM 28 H LIG 1 6.204 0.265 1.262 0.00 0.00 +0.149 HD ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 29 ATOM 29 N LIG 1 0.768 -3.254 -2.230 0.00 0.00 -0.341 N ATOM 30 H LIG 1 -0.119 -3.724 -2.382 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 1.517 -3.894 -1.997 0.00 0.00 +0.144 HD ENDBRANCH 5 29 TORSDOF 4