REMARK Name = BDB012498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.776 0.914 -0.142 0.00 0.00 -0.342 N ATOM 2 C LIG 1 0.429 0.986 -0.234 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.699 0.037 -0.333 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -1.841 1.012 -0.432 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -1.389 2.365 -0.323 0.00 0.00 +0.254 C ATOM 6 O LIG 1 -2.023 3.407 -0.341 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.043 2.291 -0.207 0.00 0.00 +0.063 A ATOM 8 C LIG 1 1.187 3.093 -0.066 0.00 0.00 -0.020 A ATOM 9 C LIG 1 1.234 4.573 0.024 0.00 0.00 +0.046 C ATOM 10 C LIG 1 2.257 2.201 -0.012 0.00 0.00 +0.090 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.168 0.634 -0.652 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -4.202 1.500 -0.608 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.501 1.056 -0.827 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.827 -0.259 -1.097 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -7.128 -0.368 -1.252 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -7.679 0.881 -1.085 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.768 -1.216 -1.165 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -5.022 -2.671 -1.467 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -6.703 1.730 -0.830 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -6.843 3.183 -0.584 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -3.505 -0.768 -0.955 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 3 22 ATOM 22 C LIG 1 -0.779 -0.884 0.875 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.105 -0.400 2.155 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.152 -1.261 3.254 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.870 -2.614 3.087 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.928 -3.674 4.439 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.539 -3.113 1.830 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.491 -2.253 0.730 0.00 0.00 +0.007 A ENDBRANCH 3 22 BRANCH 1 32 ATOM 29 C LIG 1 5.725 -1.116 0.820 0.00 0.00 +0.241 C ATOM 30 N LIG 1 4.438 -0.938 0.369 0.00 0.00 -0.296 N ATOM 31 C LIG 1 3.937 -0.257 -0.817 0.00 0.00 +0.134 C ATOM 32 C LIG 1 2.554 -0.334 -0.149 0.00 0.00 +0.122 C ATOM 33 C LIG 1 3.270 -0.612 1.181 0.00 0.00 +0.134 C ATOM 34 O LIG 1 5.972 -1.333 2.004 0.00 0.00 -0.273 OA BRANCH 29 35 ATOM 35 C LIG 1 6.804 -1.046 -0.277 0.00 0.00 +0.255 C BRANCH 35 37 ATOM 36 C LIG 1 8.425 -2.609 0.448 0.00 0.00 +0.194 C ATOM 37 O LIG 1 8.152 -1.255 0.111 0.00 0.00 -0.374 OA ENDBRANCH 35 37 ENDBRANCH 29 35 ENDBRANCH 1 32 TORSDOF 5