REMARK Name = BDB034597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.893 0.047 -0.942 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.496 0.056 -0.719 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.732 -1.116 -0.695 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.371 -2.344 -0.871 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -2.745 -2.397 -1.088 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -3.488 -1.217 -1.127 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.759 1.399 -0.971 0.00 0.00 +0.080 C ATOM 8 C LIG 1 -3.123 2.685 -1.565 0.00 0.00 +0.177 C ATOM 9 O LIG 1 -4.319 2.947 -2.348 0.00 0.00 -0.378 OA ATOM 10 C LIG 1 -4.734 1.571 -2.165 0.00 0.00 +0.177 C BRANCH 7 11 ATOM 11 C LIG 1 -4.489 1.652 0.355 0.00 0.00 +0.248 C ATOM 12 F LIG 1 -5.349 0.606 0.565 0.00 0.00 -0.236 F BRANCH 11 15 ATOM 13 C LIG 1 -3.960 -0.345 2.726 0.00 0.00 +0.151 C ATOM 14 N LIG 1 -3.354 0.944 2.530 0.00 0.00 -0.318 N ATOM 15 C LIG 1 -3.568 1.839 1.513 0.00 0.00 +0.168 A ATOM 16 N LIG 1 -2.824 2.906 1.739 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 -2.116 2.705 2.896 0.00 0.00 -0.138 NA ATOM 18 C LIG 1 -2.444 1.524 3.360 0.00 0.00 +0.224 A ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 1 7 BRANCH 3 19 ATOM 19 N LIG 1 0.660 -1.139 -0.501 0.00 0.00 -0.280 N ATOM 20 H LIG 1 1.120 -2.046 -0.480 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 1.526 -0.068 -0.390 0.00 0.00 +0.267 C ATOM 22 O LIG 1 1.245 1.122 -0.441 0.00 0.00 -0.268 OA BRANCH 21 23 ATOM 23 C LIG 1 2.955 -0.489 -0.202 0.00 0.00 +0.127 A ATOM 24 N LIG 1 3.188 -1.833 -0.207 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 4.482 -2.244 -0.061 0.00 0.00 +0.145 A ATOM 26 C LIG 1 5.528 -1.332 0.111 0.00 0.00 +0.037 A ATOM 27 C LIG 1 5.267 0.046 0.112 0.00 0.00 -0.030 A ATOM 28 C LIG 1 3.947 0.470 -0.047 0.00 0.00 +0.038 A BRANCH 25 29 ATOM 29 C LIG 1 4.785 -3.738 -0.065 0.00 0.00 +0.434 C ATOM 30 F LIG 1 4.473 -4.339 1.119 0.00 0.00 -0.164 F ATOM 31 F LIG 1 6.100 -4.028 -0.288 0.00 0.00 -0.164 F ATOM 32 F LIG 1 4.093 -4.419 -1.024 0.00 0.00 -0.164 F ENDBRANCH 25 29 BRANCH 27 33 ATOM 33 C LIG 1 6.383 1.043 0.291 0.00 0.00 +0.113 C BRANCH 33 34 ATOM 34 N LIG 1 7.419 0.857 -0.717 0.00 0.00 -0.326 NA ATOM 35 H LIG 1 8.139 1.567 -0.585 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 7.021 1.032 -1.639 0.00 0.00 +0.119 HD ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 21 23 ENDBRANCH 3 19 TORSDOF 8