REMARK Name = BDB014513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.271 4.136 -1.276 0.00 0.00 -0.272 OA ATOM 2 C LIG 1 -1.109 3.509 -0.632 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.830 2.902 0.569 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -1.546 2.291 0.973 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.505 2.850 1.151 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 1.499 2.023 0.303 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 2.046 2.862 -0.728 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 1.301 3.368 -1.117 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 2.657 1.491 1.183 0.00 0.00 +0.117 C BRANCH 9 10 ATOM 10 N LIG 1 3.376 0.312 0.640 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 4.368 -0.150 1.635 0.00 0.00 +0.120 C ATOM 12 C LIG 1 5.276 -1.256 1.143 0.00 0.00 -0.030 A ATOM 13 C LIG 1 5.464 -1.475 -0.232 0.00 0.00 -0.042 A ATOM 14 C LIG 1 6.337 -2.483 -0.665 0.00 0.00 +0.004 A ATOM 15 C LIG 1 7.038 -3.253 0.262 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.870 -3.026 1.625 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.674 -0.673 -1.231 0.00 0.00 +0.051 C ATOM 18 C LIG 1 5.997 -2.031 2.064 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.057 0.600 -0.632 0.00 0.00 +0.089 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 -2.557 3.346 -1.106 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 -3.095 2.030 -1.008 0.00 0.00 -0.481 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.416 1.056 -1.688 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -2.177 -0.177 -1.066 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -1.515 -1.202 -1.759 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -1.117 -1.009 -3.080 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -1.377 0.204 -3.711 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -2.030 1.229 -3.022 0.00 0.00 +0.047 A BRANCH 23 28 ATOM 28 S LIG 1 -2.569 -0.456 0.646 0.00 0.00 +0.064 S ATOM 29 O LIG 1 -2.545 0.809 1.357 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -1.733 -1.545 1.111 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 -4.171 -1.030 0.610 0.00 0.00 -0.174 NA ATOM 32 C LIG 1 -4.615 -1.656 1.891 0.00 0.00 +0.124 C ATOM 33 C LIG 1 -5.916 -2.458 1.662 0.00 0.00 +0.098 C ATOM 34 N LIG 1 -6.830 -1.915 0.634 0.00 0.00 -0.313 NA ATOM 35 H LIG 1 -6.545 -2.325 -0.258 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -6.633 -0.461 0.520 0.00 0.00 +0.098 C ATOM 37 C LIG 1 -5.201 -0.074 0.084 0.00 0.00 +0.124 C ENDBRANCH 28 31 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 10