REMARK Name = BDB036777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.907 0.395 0.625 0.00 0.00 +0.158 C ATOM 2 C LIG 1 -2.158 0.196 -0.264 0.00 0.00 +0.171 C ATOM 3 C LIG 1 -3.336 -0.313 0.583 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -2.928 -1.543 1.417 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.704 -1.155 2.268 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.619 -0.766 1.412 0.00 0.00 -0.365 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -4.524 -0.555 -0.224 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -4.692 -1.716 -0.885 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -5.872 -1.665 -1.485 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -6.454 -0.456 -1.197 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -5.607 0.262 -0.381 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -7.758 -0.051 -1.694 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.312 1.199 -1.391 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -9.565 1.545 -1.889 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -10.081 2.745 -1.590 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -10.291 0.672 -2.690 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -9.753 -0.573 -3.001 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -8.495 -0.931 -2.506 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 2 19 ATOM 19 O LIG 1 -2.498 1.440 -0.898 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 -2.451 2.161 -0.246 0.00 0.00 +0.210 HD ENDBRANCH 2 19 BRANCH 4 21 ATOM 21 O LIG 1 -2.567 -2.653 0.577 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -3.332 -2.839 -0.008 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 1 23 ATOM 23 C LIG 1 0.331 0.685 -0.236 0.00 0.00 +0.130 C BRANCH 23 25 ATOM 24 N LIG 1 2.656 1.534 -0.031 0.00 0.00 -0.303 N ATOM 25 C LIG 1 1.386 1.463 0.534 0.00 0.00 +0.218 C ATOM 26 O LIG 1 1.118 2.045 1.587 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 3.054 0.801 -1.226 0.00 0.00 +0.132 C BRANCH 24 28 ATOM 28 C LIG 1 3.722 2.160 0.763 0.00 0.00 +0.126 C BRANCH 28 29 ATOM 29 C LIG 1 4.224 1.306 1.944 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 N LIG 1 4.765 0.009 1.531 0.00 0.00 -0.342 N ATOM 31 H LIG 1 4.035 -0.621 1.209 0.00 0.00 +0.146 HD BRANCH 30 35 ATOM 32 C LIG 1 8.378 -0.502 -0.602 0.00 0.00 +0.120 A ATOM 33 C LIG 1 7.396 -1.490 -0.585 0.00 0.00 +0.047 A ATOM 34 C LIG 1 6.205 -1.298 0.123 0.00 0.00 +0.026 A ATOM 35 C LIG 1 5.948 -0.103 0.806 0.00 0.00 +0.027 A ATOM 36 C LIG 1 6.960 0.861 0.816 0.00 0.00 +0.026 A ATOM 37 C LIG 1 8.158 0.674 0.109 0.00 0.00 +0.047 A BRANCH 32 39 ATOM 38 C LIG 1 10.530 0.161 -1.359 0.00 0.00 +0.277 C ATOM 39 O LIG 1 9.492 -0.811 -1.330 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -1.234 -2.309 3.157 0.00 0.00 +0.190 C BRANCH 40 41 ATOM 41 O LIG 1 -2.223 -2.609 4.138 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 -1.901 -3.390 4.622 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 13