REMARK Name = BDB010639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 0.320 -1.247 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.476 0.236 -0.763 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.842 1.497 -0.339 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.346 2.210 -0.378 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.482 3.481 0.030 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 -0.656 4.005 0.494 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.867 3.406 0.549 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 -1.993 2.134 0.108 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.351 1.475 -0.922 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 3.389 1.677 -3.036 0.00 0.00 +0.040 C ATOM 11 C LIG 1 3.503 0.153 -3.106 0.00 0.00 +0.140 C ATOM 12 C LIG 1 2.927 -0.734 -1.951 0.00 0.00 +0.135 C ATOM 13 N LIG 1 1.428 -0.708 -1.907 0.00 0.00 -0.289 N ATOM 14 C LIG 1 0.879 -1.080 -3.235 0.00 0.00 +0.136 C ATOM 15 C LIG 1 1.500 -0.251 -4.372 0.00 0.00 +0.179 C ATOM 16 O LIG 1 2.937 -0.293 -4.373 0.00 0.00 -0.373 OA BRANCH 12 17 ATOM 17 C LIG 1 3.570 -0.780 -0.570 0.00 0.00 -0.025 A ATOM 18 C LIG 1 3.261 -1.868 0.270 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.831 -1.998 1.538 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.726 -1.039 1.994 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.052 0.041 1.180 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.485 0.165 -0.093 0.00 0.00 +0.005 A ENDBRANCH 12 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -0.597 5.399 0.981 0.00 0.00 +0.287 A ATOM 24 O LIG 1 0.610 6.014 0.881 0.00 0.00 -0.385 OA ATOM 25 C LIG 1 0.388 7.258 1.383 0.00 0.00 +0.436 A ATOM 26 O LIG 1 1.212 8.149 1.477 0.00 0.00 -0.221 OA ATOM 27 N LIG 1 -0.928 7.296 1.748 0.00 0.00 -0.208 N ATOM 28 H LIG 1 -1.402 8.092 2.154 0.00 0.00 +0.195 HD ATOM 29 N LIG 1 -1.555 6.118 1.493 0.00 0.00 -0.127 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.339 1.584 0.102 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.966 1.155 -1.076 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.258 0.638 -1.030 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -6.023 0.083 -2.462 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.902 0.572 0.195 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.345 0.992 1.354 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.091 1.503 1.276 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -1.248 -0.989 -0.627 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.564 -1.405 0.827 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -0.314 -1.868 1.601 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -0.109 -3.377 1.520 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.297 -4.157 2.114 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -1.011 -4.603 3.549 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -2.612 -3.360 2.058 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.669 -2.481 0.816 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6