REMARK Name = LIG000029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.247 0.051 1.054 0.00 0.00 +0.112 C ATOM 2 C LIG 1 3.038 0.994 1.130 0.00 0.00 +0.042 C ATOM 3 C LIG 1 1.843 0.600 0.257 0.00 0.00 +0.086 C ATOM 4 N LIG 1 1.540 -0.835 0.330 0.00 0.00 -0.300 NA ATOM 5 C LIG 1 2.713 -1.627 -0.066 0.00 0.00 +0.086 C ATOM 6 C LIG 1 3.844 -1.419 0.929 0.00 0.00 +0.042 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.675 1.510 -2.936 0.00 0.00 +0.131 A ATOM 8 C LIG 1 6.512 1.040 -1.625 0.00 0.00 +0.086 A ATOM 9 C LIG 1 7.328 0.617 -0.539 0.00 0.00 +0.105 A ATOM 10 N LIG 1 6.583 0.201 0.497 0.00 0.00 -0.168 NA ATOM 11 N LIG 1 5.301 0.410 0.107 0.00 0.00 -0.243 N ATOM 12 C LIG 1 5.211 0.898 -1.169 0.00 0.00 +0.164 A ATOM 13 N LIG 1 4.097 1.184 -1.860 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 4.370 1.640 -3.091 0.00 0.00 +0.225 A ATOM 15 N LIG 1 5.577 1.811 -3.658 0.00 0.00 -0.220 NA BRANCH 9 16 ATOM 16 C LIG 1 8.785 0.571 -0.458 0.00 0.00 +0.003 A ATOM 17 C LIG 1 9.426 -0.611 -0.061 0.00 0.00 +0.014 A ATOM 18 C LIG 1 10.820 -0.672 0.011 0.00 0.00 +0.047 A ATOM 19 C LIG 1 11.580 0.461 -0.287 0.00 0.00 +0.128 A ATOM 20 C LIG 1 10.951 1.639 -0.691 0.00 0.00 +0.047 A ATOM 21 C LIG 1 9.557 1.698 -0.766 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 O LIG 1 12.957 0.471 -0.272 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 13.590 -0.160 0.774 0.00 0.00 +0.128 A ATOM 24 C LIG 1 13.242 0.059 2.109 0.00 0.00 +0.046 A ATOM 25 C LIG 1 13.949 -0.588 3.124 0.00 0.00 +0.004 A ATOM 26 C LIG 1 15.011 -1.435 2.805 0.00 0.00 +0.000 A ATOM 27 C LIG 1 15.373 -1.632 1.472 0.00 0.00 +0.004 A ATOM 28 C LIG 1 14.666 -0.989 0.456 0.00 0.00 +0.046 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 9 16 BRANCH 7 29 ATOM 29 N LIG 1 7.895 1.673 -3.575 0.00 0.00 -0.342 N ATOM 30 H LIG 1 7.763 1.769 -4.576 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 8.622 1.030 -3.287 0.00 0.00 +0.144 HD ENDBRANCH 7 29 ENDBRANCH 1 11 BRANCH 4 32 ATOM 32 C LIG 1 0.393 -1.195 -0.541 0.00 0.00 +0.112 C BRANCH 32 33 ATOM 33 C LIG 1 -0.950 -0.527 -0.188 0.00 0.00 +0.175 C BRANCH 33 34 ATOM 34 O LIG 1 -1.036 0.763 -0.803 0.00 0.00 -0.376 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.318 1.378 -0.648 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 C LIG 1 -2.573 1.885 0.777 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 O LIG 1 -3.148 0.901 1.642 0.00 0.00 -0.368 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.527 0.633 1.406 0.00 0.00 +0.255 C BRANCH 38 39 ATOM 39 C LIG 1 -4.802 -0.775 0.882 0.00 0.00 +0.243 C ATOM 40 N LIG 1 -6.056 -1.185 0.532 0.00 0.00 -0.284 N ATOM 41 H LIG 1 -5.999 -2.132 0.167 0.00 0.00 +0.155 HD ATOM 42 O LIG 1 -3.895 -1.599 0.723 0.00 0.00 -0.273 OA BRANCH 40 43 ATOM 43 C LIG 1 -7.341 -0.614 0.557 0.00 0.00 +0.034 A ATOM 44 C LIG 1 -8.355 -1.395 -0.026 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -9.643 -0.893 -0.044 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -10.876 -1.472 -0.569 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -11.865 -0.550 -0.357 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -11.392 0.542 0.318 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.995 1.512 0.733 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -10.947 -2.568 -1.089 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.956 0.334 0.495 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.995 1.123 1.090 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.676 0.636 1.118 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -13.270 -0.836 -0.607 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -13.938 -1.258 0.706 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -13.323 -1.698 1.676 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -15.312 -1.178 0.726 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -15.758 -1.467 1.587 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -16.135 -0.601 -0.209 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -17.346 -0.528 -0.027 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -15.480 -0.126 -1.486 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -14.044 0.314 -1.243 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 15