REMARK Name = BDB033975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.091 0.863 0.070 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.122 3.009 -0.528 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -3.498 2.520 -1.332 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.275 2.363 0.344 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.758 2.917 1.314 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.409 4.429 -0.410 0.00 0.00 +0.119 C BRANCH 6 7 ATOM 7 C LIG 1 -4.489 4.725 0.641 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 N LIG 1 -5.745 4.031 0.339 0.00 0.00 -0.329 NA ATOM 9 H LIG 1 -6.407 4.202 1.095 0.00 0.00 +0.118 HD ATOM 10 H LIG 1 -5.568 3.027 0.340 0.00 0.00 +0.118 HD ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 N LIG 1 -0.776 0.481 0.594 0.00 0.00 -0.304 N ATOM 12 H LIG 1 -0.594 0.768 1.552 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.324 0.459 -0.239 0.00 0.00 +0.216 C ATOM 14 O LIG 1 0.247 0.568 -1.457 0.00 0.00 -0.276 OA BRANCH 13 15 ATOM 15 C LIG 1 1.623 0.272 0.506 0.00 0.00 +0.124 C BRANCH 15 16 ATOM 16 C LIG 1 2.806 0.215 -0.446 0.00 0.00 +0.169 C BRANCH 16 17 ATOM 17 O LIG 1 3.992 0.025 0.326 0.00 0.00 -0.375 OA BRANCH 17 18 ATOM 18 C LIG 1 5.153 -0.026 -0.504 0.00 0.00 +0.195 C BRANCH 18 19 ATOM 19 C LIG 1 6.383 -0.247 0.342 0.00 0.00 -0.022 A ATOM 20 C LIG 1 7.571 0.441 0.056 0.00 0.00 +0.006 A ATOM 21 C LIG 1 8.723 0.213 0.812 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.703 -0.711 1.855 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.532 -1.409 2.142 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.380 -1.182 1.387 0.00 0.00 +0.006 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 11 BRANCH 1 25 ATOM 25 C LIG 1 -3.227 0.109 0.765 0.00 0.00 +0.094 C BRANCH 25 26 ATOM 26 C LIG 1 -3.412 -1.251 0.169 0.00 0.00 +0.082 A ATOM 27 S LIG 1 -2.661 -2.627 0.865 0.00 0.00 -0.072 S ATOM 28 C LIG 1 -3.348 -3.622 -0.361 0.00 0.00 +0.041 A ATOM 29 C LIG 1 -4.115 -2.825 -1.214 0.00 0.00 +0.079 A ATOM 30 C LIG 1 -4.777 -3.434 -2.300 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -4.657 -4.814 -2.502 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -3.886 -5.582 -1.636 0.00 0.00 +0.042 A ATOM 33 CL LIG 1 -3.751 -7.279 -1.903 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -3.218 -5.008 -0.552 0.00 0.00 +0.037 A ATOM 35 N LIG 1 -4.147 -1.478 -0.898 0.00 0.00 -0.244 NA ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12