REMARK Name = BDB053520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.166 0.271 -0.561 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.511 -0.907 -0.702 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -0.149 -1.831 -0.484 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -1.748 -0.772 -1.206 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.892 0.552 -1.393 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.704 1.239 -1.004 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.137 1.117 -1.931 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.173 0.266 -2.350 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -5.363 0.786 -2.860 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -5.537 2.164 -2.962 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.519 3.023 -2.552 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -3.327 2.503 -2.038 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 -6.401 -0.110 -3.243 0.00 0.00 -0.216 N ATOM 14 H LIG 1 -6.125 -1.050 -3.522 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -7.838 -0.128 -2.349 0.00 0.00 +0.072 S ATOM 16 O LIG 1 -8.552 -1.320 -2.757 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -8.463 1.176 -2.418 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -7.274 -0.388 -0.683 0.00 0.00 +0.108 A ATOM 19 C LIG 1 -7.179 0.694 0.197 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -6.734 0.479 1.501 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.394 -0.808 1.920 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.508 -1.888 1.042 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.956 -1.683 -0.262 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 24 ATOM 24 N LIG 1 1.427 0.351 -0.071 0.00 0.00 -0.285 N ATOM 25 H LIG 1 1.932 1.223 -0.190 0.00 0.00 +0.155 HD BRANCH 24 29 ATOM 26 C LIG 1 2.291 -4.403 0.003 0.00 0.00 +0.088 C ATOM 27 C LIG 1 2.728 -2.997 0.272 0.00 0.00 +0.130 A ATOM 28 N LIG 1 1.882 -2.005 -0.056 0.00 0.00 -0.217 NA ATOM 29 C LIG 1 2.283 -0.745 0.202 0.00 0.00 +0.129 A ATOM 30 C LIG 1 3.497 -0.489 0.813 0.00 0.00 +0.087 A ATOM 31 C LIG 1 4.303 -1.568 1.106 0.00 0.00 +0.124 A ATOM 32 N LIG 1 3.927 -2.825 0.850 0.00 0.00 -0.218 NA BRANCH 31 33 ATOM 33 N LIG 1 5.541 -1.433 1.733 0.00 0.00 -0.328 N ATOM 34 H LIG 1 5.902 -2.385 1.794 0.00 0.00 +0.147 HD BRANCH 33 35 ATOM 35 C LIG 1 6.494 -0.526 1.085 0.00 0.00 +0.118 C BRANCH 35 36 ATOM 36 C LIG 1 6.777 0.689 1.994 0.00 0.00 +0.102 C BRANCH 36 37 ATOM 37 N LIG 1 7.589 1.744 1.352 0.00 0.00 -0.307 NA ATOM 38 C LIG 1 7.620 2.936 2.206 0.00 0.00 +0.104 C ATOM 39 C LIG 1 8.958 1.294 1.089 0.00 0.00 +0.104 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 10