REMARK Name = BDB004881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.414 1.814 2.565 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.425 2.321 1.517 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.610 1.486 1.043 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.565 1.929 0.112 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.503 3.244 -0.338 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.508 4.098 0.137 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.438 3.644 1.059 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.534 0.992 -0.307 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.440 0.066 0.095 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.570 1.185 -1.202 0.00 0.00 +0.251 C ATOM 11 O LIG 1 3.833 2.234 -1.782 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.443 0.001 -1.477 0.00 0.00 +0.072 A ATOM 13 C LIG 1 4.266 -1.243 -0.869 0.00 0.00 +0.139 A ATOM 14 F LIG 1 3.279 -1.445 0.019 0.00 0.00 -0.205 F ATOM 15 C LIG 1 5.107 -2.316 -1.161 0.00 0.00 +0.084 A ATOM 16 C LIG 1 6.151 -2.167 -2.074 0.00 0.00 +0.123 A ATOM 17 C LIG 1 6.344 -0.931 -2.691 0.00 0.00 +0.046 A ATOM 18 C LIG 1 5.495 0.144 -2.394 0.00 0.00 +0.019 A BRANCH 16 19 ATOM 19 O LIG 1 6.902 -3.291 -2.271 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 7.975 -3.196 -3.200 0.00 0.00 +0.277 C ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 N LIG 1 -1.789 0.386 2.463 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -1.022 -0.201 2.777 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.311 -0.155 1.277 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -2.689 -1.515 1.240 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -3.163 -2.010 0.009 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -3.530 -3.371 -0.050 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -3.440 -4.204 1.082 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -2.989 -3.704 2.292 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -3.255 -1.194 -1.065 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -2.900 0.086 -0.909 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -2.618 -2.369 2.370 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -2.450 0.639 0.212 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -4.038 -4.031 -1.294 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -4.366 -5.213 -1.306 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -4.131 -3.290 -2.434 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -3.879 -2.305 -2.438 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -4.484 -3.723 -3.275 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -2.619 2.671 3.027 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 -3.813 2.818 2.088 0.00 0.00 +0.161 C BRANCH 39 41 ATOM 40 C LIG 1 -4.588 3.821 0.104 0.00 0.00 +0.193 C ATOM 41 O LIG 1 -3.530 3.748 1.048 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 10