REMARK Name = LIG000244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.309 1.000 1.120 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.282 0.690 2.461 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -1.177 0.681 2.943 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.672 0.903 0.388 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.669 1.481 0.619 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -2.740 0.855 1.330 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -4.787 -0.164 0.674 0.00 0.00 +0.090 A ATOM 8 C LIG 1 -3.377 -0.148 0.638 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -2.658 -1.180 0.018 0.00 0.00 +0.097 A ATOM 10 C LIG 1 -3.419 -2.184 -0.577 0.00 0.00 +0.171 A ATOM 11 C LIG 1 -4.801 -2.228 -0.573 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.105 -3.414 -1.290 0.00 0.00 +0.088 A ATOM 13 N LIG 1 -3.992 -4.045 -1.687 0.00 0.00 -0.082 NA ATOM 14 C LIG 1 -6.435 -3.981 -1.607 0.00 0.00 +0.070 C ATOM 15 O LIG 1 -2.937 -3.269 -1.237 0.00 0.00 -0.354 OA ATOM 16 C LIG 1 -5.513 -1.203 0.072 0.00 0.00 +0.041 A BRANCH 7 17 ATOM 17 N LIG 1 -5.515 0.920 1.265 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -6.414 0.685 1.689 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 -5.687 2.343 0.350 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -6.525 3.247 1.110 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -4.391 2.769 -0.137 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -7.915 1.283 -0.880 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -6.633 1.812 -1.056 0.00 0.00 +0.151 A ATOM 24 C LIG 1 -6.088 1.946 -2.338 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -6.831 1.529 -3.440 0.00 0.00 +0.020 A ATOM 26 BR LIG 1 -6.104 1.692 -5.177 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 -8.104 0.983 -3.273 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -8.644 0.852 -1.992 0.00 0.00 +0.049 A BRANCH 22 30 ATOM 29 C LIG 1 -9.548 1.920 0.624 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -8.414 1.081 0.379 0.00 0.00 -0.493 OA ENDBRANCH 22 30 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 7 17 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 0.902 0.202 3.153 0.00 0.00 +0.123 C BRANCH 31 32 ATOM 32 C LIG 1 1.271 -1.253 2.800 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 1.952 -1.347 1.500 0.00 0.00 -0.342 N ATOM 34 H LIG 1 1.536 -0.668 0.845 0.00 0.00 +0.146 HD BRANCH 33 35 ATOM 35 C LIG 1 3.352 -1.235 1.472 0.00 0.00 +0.028 A ATOM 36 C LIG 1 3.949 -0.488 0.442 0.00 0.00 +0.036 A ATOM 37 C LIG 1 5.328 -0.432 0.390 0.00 0.00 +0.051 A ATOM 38 C LIG 1 6.215 0.266 -0.537 0.00 0.00 +0.255 C ATOM 39 N LIG 1 7.497 -0.043 -0.164 0.00 0.00 -0.222 N ATOM 40 C LIG 1 7.516 -0.828 0.955 0.00 0.00 +0.254 C ATOM 41 O LIG 1 8.468 -1.233 1.593 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 5.843 0.971 -1.456 0.00 0.00 -0.270 OA ATOM 43 C LIG 1 6.122 -1.102 1.298 0.00 0.00 +0.050 A ATOM 44 C LIG 1 5.582 -1.874 2.303 0.00 0.00 +0.015 A ATOM 45 C LIG 1 4.184 -1.946 2.372 0.00 0.00 +0.024 A BRANCH 39 46 ATOM 46 C LIG 1 8.663 0.579 -0.770 0.00 0.00 +0.171 C ATOM 47 C LIG 1 9.146 1.730 0.118 0.00 0.00 +0.240 C ATOM 48 O LIG 1 8.438 2.305 0.943 0.00 0.00 -0.273 OA ATOM 49 N LIG 1 10.440 2.148 -0.100 0.00 0.00 -0.255 N ATOM 50 H LIG 1 10.758 2.914 0.479 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 11.400 1.544 -0.873 0.00 0.00 +0.219 C ATOM 52 O LIG 1 12.550 1.973 -0.905 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 10.950 0.373 -1.718 0.00 0.00 +0.098 C ATOM 54 C LIG 1 9.813 -0.386 -1.050 0.00 0.00 +0.041 C ENDBRANCH 39 46 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 12