REMARK Name = BDB052711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.659 -0.078 -0.697 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.995 -0.111 0.061 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -3.657 -1.329 0.341 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -3.090 -2.666 -0.057 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -4.879 -1.309 1.041 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -5.469 -0.108 1.448 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.818 1.091 1.165 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.602 1.089 0.477 0.00 0.00 +0.005 A BRANCH 6 9 ATOM 9 C LIG 1 -6.732 -0.123 2.175 0.00 0.00 +0.073 A ATOM 10 N LIG 1 -7.894 0.515 1.788 0.00 0.00 -0.297 N ATOM 11 C LIG 1 -8.836 0.247 2.748 0.00 0.00 +0.156 A ATOM 12 C LIG 1 -10.152 0.803 2.592 0.00 0.00 +0.157 A ATOM 13 N LIG 1 -10.472 1.542 1.561 0.00 0.00 -0.258 NA ATOM 14 C LIG 1 -9.490 1.768 0.610 0.00 0.00 +0.129 A ATOM 15 N LIG 1 -8.386 -0.523 3.711 0.00 0.00 -0.234 NA ATOM 16 C LIG 1 -8.236 1.288 0.689 0.00 0.00 +0.113 A ATOM 17 C LIG 1 -7.080 -0.763 3.357 0.00 0.00 +0.140 A ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.658 0.954 -0.118 0.00 0.00 +0.044 C BRANCH 18 22 ATOM 19 C LIG 1 3.408 0.307 -1.450 0.00 0.00 +0.121 A ATOM 20 C LIG 1 2.874 -0.455 -0.409 0.00 0.00 +0.046 A ATOM 21 C LIG 1 1.563 -0.248 0.027 0.00 0.00 +0.007 A ATOM 22 C LIG 1 0.766 0.731 -0.576 0.00 0.00 -0.047 A ATOM 23 C LIG 1 1.304 1.492 -1.621 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.617 1.282 -2.056 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 4.699 -0.000 -1.776 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 5.335 0.814 -2.767 0.00 0.00 +0.270 C BRANCH 26 27 ATOM 27 C LIG 1 6.790 0.360 -2.902 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 O LIG 1 7.626 0.961 -1.895 0.00 0.00 -0.486 OA BRANCH 28 34 ATOM 29 C LIG 1 8.202 -2.162 2.833 0.00 0.00 +0.044 C ATOM 30 C LIG 1 8.037 -1.358 1.577 0.00 0.00 -0.047 A ATOM 31 C LIG 1 7.283 -0.179 1.583 0.00 0.00 +0.027 A ATOM 32 C LIG 1 7.155 0.589 0.420 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 6.256 2.062 0.521 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 7.761 0.178 -0.775 0.00 0.00 +0.157 A ATOM 35 C LIG 1 8.572 -0.965 -0.763 0.00 0.00 +0.084 A ATOM 36 CL LIG 1 9.492 -1.451 -2.146 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 8.700 -1.731 0.402 0.00 0.00 +0.027 A ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 38 ATOM 38 C LIG 1 -1.886 0.082 -2.223 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -2.403 1.392 -2.634 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -3.344 1.503 -2.255 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -2.514 1.397 -3.648 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 11