REMARK Name = BDB036109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.758 3.013 1.102 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.538 3.160 1.770 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.466 3.894 2.906 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.624 4.415 3.337 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.825 4.278 2.739 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.895 3.564 1.594 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.344 2.577 1.284 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -2.224 1.215 0.836 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.701 1.356 1.075 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.078 0.111 1.715 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.441 0.160 1.557 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.861 0.114 0.142 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 0.866 0.709 -0.770 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.102 1.867 -0.136 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.128 2.486 2.050 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.195 0.714 -0.050 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.335 -0.060 0.651 0.00 0.00 +0.006 C ATOM 18 C LIG 1 5.700 0.670 0.531 0.00 0.00 -0.006 C ATOM 19 C LIG 1 6.706 -0.050 1.456 0.00 0.00 +0.011 C ATOM 20 C LIG 1 6.853 -1.544 1.037 0.00 0.00 -0.019 C ATOM 21 C LIG 1 5.960 -1.805 -0.209 0.00 0.00 -0.004 C ATOM 22 C LIG 1 6.378 -0.860 -1.353 0.00 0.00 +0.004 C ATOM 23 C LIG 1 8.333 -1.900 0.769 0.00 0.00 +0.081 C ATOM 24 C LIG 1 8.843 -2.257 2.143 0.00 0.00 +0.134 C ATOM 25 O LIG 1 10.030 -2.365 2.422 0.00 0.00 -0.297 OA ATOM 26 C LIG 1 7.727 -2.468 3.127 0.00 0.00 +0.075 C ATOM 27 C LIG 1 6.507 -2.488 2.212 0.00 0.00 +0.015 C ATOM 28 C LIG 1 6.243 0.601 -0.907 0.00 0.00 +0.004 C ATOM 29 C LIG 1 4.481 -1.501 0.113 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -4.777 2.355 -0.123 0.00 0.00 -0.434 OA BRANCH 30 32 ATOM 31 C LIG 1 -6.332 0.623 -0.682 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -6.004 1.983 -0.614 0.00 0.00 +0.143 A ATOM 33 C LIG 1 -6.879 2.936 -1.147 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -8.102 2.527 -1.680 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -8.436 1.175 -1.690 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -9.614 0.794 -2.203 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -7.564 0.213 -1.193 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -4.599 -1.104 -1.095 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -5.393 -0.393 -0.177 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -5.356 -0.555 1.041 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -5.344 -1.561 -3.438 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.454 -0.721 -2.519 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -3.002 -0.732 -3.013 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -3.724 -2.129 -0.552 0.00 0.00 +0.077 C ATOM 45 C LIG 1 -3.600 -3.524 -1.106 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -4.318 -3.307 0.186 0.00 0.00 +0.024 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8