REMARK Name = BDB019401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.596 1.281 -0.398 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.840 0.415 -1.158 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.177 -0.406 -0.511 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.698 -1.335 -1.614 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.491 -1.479 -2.550 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.196 -0.120 -2.467 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.434 1.359 0.827 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.354 0.438 0.012 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.988 -0.113 1.106 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.623 -0.956 1.526 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 1.747 1.459 -0.549 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.167 0.480 1.690 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 4.394 -0.301 1.299 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.944 -1.257 2.163 0.00 0.00 +0.006 A ATOM 15 C LIG 1 6.072 -1.990 1.782 0.00 0.00 +0.009 A ATOM 16 C LIG 1 6.666 -1.787 0.529 0.00 0.00 -0.010 A ATOM 17 C LIG 1 6.109 -0.838 -0.338 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.983 -0.103 0.042 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 7.860 -2.533 0.133 0.00 0.00 +0.042 A ATOM 20 C LIG 1 9.123 -2.079 -0.227 0.00 0.00 +0.053 A ATOM 21 C LIG 1 9.586 -0.666 -0.271 0.00 0.00 +0.067 C ATOM 22 N LIG 1 10.028 -3.072 -0.573 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.454 -4.249 -0.467 0.00 0.00 +0.156 A ATOM 24 S LIG 1 7.821 -4.250 0.044 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -1.345 -2.518 -2.074 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.874 -3.361 -2.192 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -2.598 2.227 -1.114 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 -4.822 1.633 -0.193 0.00 0.00 +0.214 C ATOM 29 N LIG 1 -3.693 2.422 -0.152 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -3.381 2.694 0.775 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -5.084 0.881 -1.127 0.00 0.00 -0.276 OA BRANCH 28 32 ATOM 32 C LIG 1 -5.750 1.866 0.987 0.00 0.00 +0.100 C BRANCH 32 33 ATOM 33 C LIG 1 -6.693 0.693 1.248 0.00 0.00 +0.044 C BRANCH 33 36 ATOM 34 C LIG 1 -4.707 -2.513 1.841 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -5.392 -1.476 1.204 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -5.997 -0.451 1.950 0.00 0.00 -0.043 A ATOM 37 C LIG 1 -5.918 -0.484 3.347 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -5.248 -1.528 3.988 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.648 -2.538 3.235 0.00 0.00 +0.045 A BRANCH 34 41 ATOM 40 C LIG 1 -3.932 -3.446 -0.196 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -4.064 -3.549 1.218 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 42 ATOM 42 C LIG 1 -1.968 3.595 -1.538 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -0.905 3.397 -2.634 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -3.071 4.504 -2.127 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -1.312 4.336 -0.356 0.00 0.00 +0.013 C ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 12