REMARK Name = BDB036774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.126 0.682 1.226 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -1.182 1.818 1.275 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -2.573 1.272 1.662 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -2.401 0.296 2.840 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.461 -0.880 2.492 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.706 -0.630 1.295 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.314 0.719 0.541 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -2.692 0.288 -0.573 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -3.624 -0.130 -1.417 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.853 0.059 -0.834 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -4.671 0.622 0.410 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -6.111 -0.287 -1.471 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.332 -0.207 -0.792 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -8.515 -0.547 -1.443 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -9.677 -0.463 -0.780 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -8.515 -0.971 -2.766 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -7.309 -1.060 -3.454 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -6.114 -0.720 -2.809 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 1.011 -0.417 -0.644 0.00 0.00 -0.312 N ATOM 20 H LIG 1 0.417 -1.188 -0.346 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 0.695 0.799 -0.075 0.00 0.00 +0.245 C ATOM 22 O LIG 1 1.083 1.872 -0.530 0.00 0.00 -0.273 OA BRANCH 19 23 ATOM 23 C LIG 1 1.648 -0.500 -1.949 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 3.147 -0.151 -1.909 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 3.841 -1.063 -0.994 0.00 0.00 -0.342 N ATOM 26 H LIG 1 3.296 -1.205 -0.145 0.00 0.00 +0.146 HD BRANCH 25 30 ATOM 27 C LIG 1 7.948 -0.614 -0.082 0.00 0.00 +0.120 A ATOM 28 C LIG 1 7.095 -1.345 0.742 0.00 0.00 +0.047 A ATOM 29 C LIG 1 5.737 -1.470 0.428 0.00 0.00 +0.026 A ATOM 30 C LIG 1 5.190 -0.844 -0.699 0.00 0.00 +0.027 A ATOM 31 C LIG 1 6.066 -0.149 -1.539 0.00 0.00 +0.026 A ATOM 32 C LIG 1 7.429 -0.021 -1.230 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 10.157 0.164 -0.481 0.00 0.00 +0.277 C ATOM 34 O LIG 1 9.249 -0.567 0.334 0.00 0.00 -0.495 OA ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 2 35 ATOM 35 O LIG 1 -0.835 2.786 2.299 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 0.212 3.670 1.906 0.00 0.00 +0.194 C ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -3.636 -0.112 3.425 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -4.066 0.668 3.818 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -2.150 -2.243 2.317 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 -3.041 -2.267 1.207 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -2.585 -1.851 0.449 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12