@MOLECULE 109374032 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 -8.7905 -0.8660 2.1843 O.2 1 noname -0.2932 2 O2 -13.5831 1.1981 5.7734 O.3 1 noname -0.2680 3 O3 -16.1944 -0.7206 0.1333 O.2 1 noname -0.2520 4 N1 -8.9974 -3.4884 1.3098 N.3 1 noname -0.2926 5 N2 -8.5203 -6.4169 1.4985 N.3 1 noname -0.3092 6 N3 -15.4144 0.9614 3.6448 N.3 1 noname 0.0817 7 N4 -18.2894 0.8335 1.6648 N.3 1 noname 0.0091 8 N5 -18.7220 1.5562 2.6500 N.2 1 noname -0.2894 9 N6 -14.7526 -0.2428 1.8060 N.2 1 noname -0.1554 10 C1 -8.8840 -5.8179 0.1799 C.3 1 noname 0.0170 11 C2 -8.6007 -5.5895 2.7318 C.3 1 noname 0.0170 12 C3 -9.5365 -4.4114 0.2661 C.3 1 noname 0.0139 13 C4 -8.2428 -4.1140 2.4399 C.3 1 noname 0.0139 14 C5 -10.1555 -2.7579 1.8649 C.3 1 noname 0.0620 15 C6 -7.6214 -5.7484 -0.6890 C.3 1 noname -0.0485 16 C7 -7.6104 -6.1326 3.7672 C.3 1 noname -0.0485 17 C8 -9.8904 -1.4162 2.4219 C.2 1 noname 0.0972 18 C9 -10.8273 -0.7525 3.2543 C.2 1 noname -0.0228 19 C10 -12.1523 -0.5245 2.8366 C.2 1 noname 0.0153 20 C11 -13.1090 0.1828 3.5929 C.2 1 noname 0.0115 21 C12 -10.4631 -0.2505 4.5165 C.2 1 noname -0.0016 22 C13 -16.6429 1.0997 3.1155 C.2 1 noname 0.0595 23 C14 -14.4214 0.3067 3.0164 C.2 1 noname 0.0271 24 C15 -17.7647 1.7563 3.5700 C.2 1 noname 0.0449 25 C16 -16.9895 0.5416 1.8956 C.2 1 noname -0.0286 26 C17 -12.7004 0.6802 4.8721 C.2 1 noname 0.0415 27 C18 -11.3660 0.4791 5.3173 C.2 1 noname -0.0099 28 C19 -17.8382 2.5646 4.7901 C.3 1 noname 0.0521 29 C20 -18.7789 1.9785 5.8447 C.3 1 noname -0.0505 30 C21 -15.9888 -0.1629 1.2260 C.2 1 noname 0.1189 31 C22 -19.1452 0.4584 0.5939 C.3 1 noname -0.0274 32 C23 -18.7916 2.8851 7.0771 C.3 1 noname -0.0650 33 C24 -13.7323 2.6190 5.7644 C.3 1 noname 0.0506 34 C25 -14.7519 3.0315 6.8280 C.3 1 noname -0.0410 35 H1 -9.5827 -6.4852 -0.3232 H 1 noname 0.0475 36 H2 -9.6161 -5.6440 3.1328 H 1 noname 0.0475 37 H3 -10.6135 -4.5179 0.3965 H 1 noname 0.0446 38 H4 -9.4872 -3.9137 -0.7024 H 1 noname 0.0446 39 H5 -8.3834 -3.5205 3.3433 H 1 noname 0.0446 40 H6 -7.2025 -4.1523 2.1169 H 1 noname 0.0446 41 H7 -9.0443 -7.2837 1.6350 H 1 noname 0.1228 42 H8 -10.9380 -2.6895 1.1093 H 1 noname 0.0516 43 H9 -10.6221 -3.3461 2.6551 H 1 noname 0.0516 44 H10 -7.6652 -5.5297 4.6735 H 1 noname 0.0247 45 H11 -7.8619 -7.1667 4.0029 H 1 noname 0.0247 46 H12 -6.5997 -6.0879 3.3615 H 1 noname 0.0247 47 H13 -7.8699 -5.3128 -1.6568 H 1 noname 0.0247 48 H14 -7.2245 -6.7532 -0.8340 H 1 noname 0.0247 49 H15 -6.8730 -5.1300 -0.1936 H 1 noname 0.0247 50 H16 -12.4201 -0.8940 1.9256 H 1 noname 0.0638 51 H17 -9.5207 -0.4313 4.8652 H 1 noname 0.0631 52 H18 -15.2258 1.3361 4.5048 H 1 noname 0.0653 53 H19 -18.1597 3.5750 4.5377 H 1 noname 0.0332 54 H20 -16.8594 2.6009 5.2684 H 1 noname 0.0332 55 H21 -11.0464 0.8298 6.2301 H 1 noname 0.0650 56 H22 -19.7863 1.9089 5.4344 H 1 noname 0.0267 57 H23 -18.4326 0.9846 6.1283 H 1 noname 0.0267 58 H24 -19.2041 -0.6287 0.5395 H 1 noname 0.0453 59 H25 -20.1409 0.8681 0.7638 H 1 noname 0.0453 60 H26 -18.7471 0.8480 -0.3430 H 1 noname 0.0453 61 H27 -19.4618 2.4675 7.8284 H 1 noname 0.0230 62 H28 -19.1378 3.8790 6.7935 H 1 noname 0.0230 63 H29 -17.7841 2.9547 7.4873 H 1 noname 0.0230 64 H30 -14.0802 2.9416 4.7831 H 1 noname 0.0568 65 H31 -12.7718 3.0866 5.9811 H 1 noname 0.0568 66 H32 -14.8657 4.1156 6.8211 H 1 noname 0.0254 67 H33 -15.7123 2.5640 6.6113 H 1 noname 0.0254 68 H34 -14.4039 2.7090 7.8093 H 1 noname 0.0254 @BOND 1 1 17 2 2 2 26 1 3 2 33 1 4 3 30 2 5 4 12 1 6 4 13 1 7 4 14 1 8 5 10 1 9 5 11 1 10 5 41 1 11 6 22 1 12 6 23 1 13 6 52 1 14 7 8 1 15 7 25 1 16 7 31 1 17 8 24 2 18 9 23 2 19 9 30 1 20 10 12 1 21 10 15 1 22 10 35 1 23 11 13 1 24 11 16 1 25 11 36 1 26 12 37 1 27 12 38 1 28 13 39 1 29 13 40 1 30 14 17 1 31 14 42 1 32 14 43 1 33 15 47 1 34 15 48 1 35 15 49 1 36 16 44 1 37 16 45 1 38 16 46 1 39 17 18 1 40 18 19 2 41 18 21 1 42 19 20 1 43 19 50 1 44 20 23 1 45 20 26 2 46 21 27 2 47 21 51 1 48 22 24 1 49 22 25 2 50 24 28 1 51 25 30 1 52 26 27 1 53 27 55 1 54 28 29 1 55 28 53 1 56 28 54 1 57 29 32 1 58 29 56 1 59 29 57 1 60 31 58 1 61 31 59 1 62 31 60 1 63 32 61 1 64 32 62 1 65 32 63 1 66 33 34 1 67 33 64 1 68 33 65 1 69 34 66 1 70 34 67 1 71 34 68 1 @SUBSTRUCTURE 1 noname 1