@MOLECULE 178279 81 86 1 SMALL USER_CHARGES @ATOM 1 O1 12.1324 -14.5589 -4.7681 O.2 1 noname -0.2883 2 C1 12.6848 -15.4421 -4.0772 C.2 1 noname 0.0383 3 N1 11.9866 -16.2853 -3.1023 N.3 1 noname -0.0608 4 C2 14.1275 -15.7695 -4.1395 C.2 1 noname 0.0420 5 C3 11.4055 -17.4951 -3.7261 C.3 1 noname 0.0353 6 C4 11.8810 -15.9794 -1.7300 C.3 1 noname 0.0034 7 C5 14.4275 -17.0772 -4.6291 C.2 1 noname 0.1075 8 C6 15.2137 -14.8820 -3.7566 C.2 1 noname 0.0738 9 C7 12.4760 -18.5210 -4.1694 C.3 1 noname 0.0843 10 C8 13.0670 -16.5881 -0.9791 C.3 1 noname -0.0519 11 O2 13.4819 -18.0123 -5.0761 O.3 1 noname -0.2253 12 N2 15.7372 -17.4203 -4.7873 N.2 1 noname -0.2069 13 N3 16.4602 -15.3839 -3.9673 N.2 1 noname -0.2357 14 C9 15.1503 -13.5140 -3.2347 C.2 1 noname -0.0273 15 C10 11.7894 -19.7349 -4.7985 C.3 1 noname -0.0342 16 C11 13.2270 -18.9125 -2.8952 C.3 1 noname -0.0342 17 C12 16.7851 -16.5965 -4.4833 C.2 1 noname 0.1040 18 C13 16.3446 -12.7013 -3.0219 C.2 1 noname -0.0200 19 C14 13.8718 -12.9478 -2.9811 C.2 1 noname -0.0200 20 N4 18.1161 -16.9180 -4.6822 N.3 1 noname -0.0527 21 C15 16.2281 -11.3431 -2.5881 C.2 1 noname -0.0248 22 C16 13.7540 -11.6146 -2.5521 C.2 1 noname -0.0248 23 C17 18.5340 -18.2936 -4.4261 C.3 1 noname 0.0325 24 C18 19.0671 -15.8635 -5.0857 C.3 1 noname 0.0325 25 C19 14.9286 -10.8136 -2.3328 C.2 1 noname -0.0064 26 C20 20.0765 -18.4050 -4.1239 C.3 1 noname 0.0713 27 C21 20.5574 -16.2250 -4.7178 C.3 1 noname 0.0713 28 N5 14.7700 -9.5409 -1.8203 N.3 1 noname -0.1235 29 O3 20.5513 -17.1405 -3.5950 O.3 1 noname -0.3721 30 C22 20.9144 -18.5356 -5.4093 C.3 1 noname -0.0229 31 C23 21.2455 -17.0786 -5.8000 C.3 1 noname -0.0229 32 C24 13.8047 -9.3261 -0.7739 C.2 1 noname 0.1254 33 O4 13.4423 -10.3294 -0.1223 O.2 1 noname -0.2532 34 N6 13.2252 -8.0784 -0.4125 N.3 1 noname -0.1055 35 C25 12.1251 -7.9667 0.4003 C.2 1 noname 0.0018 36 N7 11.9264 -6.6963 0.8913 N.2 1 noname -0.2329 37 C26 11.2046 -9.0203 0.7516 C.2 1 noname -0.0039 38 C27 10.8960 -6.3304 1.7272 C.2 1 noname -0.0049 39 C28 10.1250 -8.6696 1.6127 C.2 1 noname -0.0393 40 C29 9.9669 -7.3385 2.1029 C.2 1 noname -0.0008 41 N8 8.9445 -7.0397 2.9160 N.3 1 noname -0.1313 42 C30 9.3373 -7.2342 4.2561 C.3 1 noname -0.0087 43 C31 7.8492 -7.8772 2.6210 C.3 1 noname -0.0087 44 H1 10.8206 -17.9695 -2.9380 H 1 noname 0.0465 45 H2 10.9133 -17.1407 -4.6318 H 1 noname 0.0465 46 H3 11.9613 -14.8941 -1.6693 H 1 noname 0.0433 47 H4 10.9727 -16.4784 -1.3922 H 1 noname 0.0433 48 H5 12.8999 -16.5023 0.0946 H 1 noname 0.0243 49 H6 13.1666 -17.6396 -1.2484 H 1 noname 0.0243 50 H7 13.9794 -16.0560 -1.2484 H 1 noname 0.0243 51 H8 11.4184 -20.3910 -4.0112 H 1 noname 0.0260 52 H9 10.9557 -19.4012 -5.4163 H 1 noname 0.0260 53 H10 12.5051 -20.2774 -5.4163 H 1 noname 0.0260 54 H11 13.2718 -19.9989 -2.8192 H 1 noname 0.0260 55 H12 14.2389 -18.5088 -2.9313 H 1 noname 0.0260 56 H13 12.7054 -18.5088 -2.0275 H 1 noname 0.0260 57 H14 17.3390 -13.1150 -3.1895 H 1 noname 0.0630 58 H15 12.9695 -13.5440 -3.1174 H 1 noname 0.0630 59 H16 17.1141 -10.7225 -2.4544 H 1 noname 0.0639 60 H17 12.7573 -11.2041 -2.3903 H 1 noname 0.0639 61 H18 18.0002 -18.5814 -3.5204 H 1 noname 0.0462 62 H19 18.3437 -18.8199 -5.3614 H 1 noname 0.0462 63 H20 19.0004 -15.8268 -6.1730 H 1 noname 0.0462 64 H21 18.7880 -14.9924 -4.4928 H 1 noname 0.0462 65 H22 20.2282 -19.2274 -3.4248 H 1 noname 0.0616 66 H23 21.0896 -15.2985 -4.5023 H 1 noname 0.0616 67 H24 15.3384 -8.7956 -2.1964 H 1 noname 0.1385 68 H25 21.8486 -19.0332 -5.1492 H 1 noname 0.0294 69 H26 20.2722 -18.9528 -6.1849 H 1 noname 0.0294 70 H27 20.7567 -16.8679 -6.7512 H 1 noname 0.0294 71 H28 22.3220 -16.9412 -5.6982 H 1 noname 0.0294 72 H29 13.6209 -7.2148 -0.7558 H 1 noname 0.1400 73 H30 11.3200 -10.0391 0.3817 H 1 noname 0.0656 74 H31 10.8199 -5.2994 2.0725 H 1 noname 0.0857 75 H32 9.4053 -9.4353 1.9023 H 1 noname 0.0641 76 H33 9.3987 -8.3022 4.4654 H 1 noname 0.0398 77 H34 10.3125 -6.7754 4.4191 H 1 noname 0.0398 78 H35 8.6044 -6.7754 4.9198 H 1 noname 0.0398 79 H36 7.3961 -8.2236 3.5499 H 1 noname 0.0398 80 H37 7.1117 -7.3207 2.0425 H 1 noname 0.0398 81 H38 8.1929 -8.7347 2.0425 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 41 42 1 48 41 43 1 49 5 44 1 50 5 45 1 51 6 46 1 52 6 47 1 53 10 48 1 54 10 49 1 55 10 50 1 56 15 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 16 55 1 61 16 56 1 62 18 57 1 63 19 58 1 64 21 59 1 65 22 60 1 66 23 61 1 67 23 62 1 68 24 63 1 69 24 64 1 70 26 65 1 71 27 66 1 72 28 67 1 73 30 68 1 74 30 69 1 75 31 70 1 76 31 71 1 77 34 72 1 78 37 73 1 79 38 74 1 80 39 75 1 81 42 76 1 82 42 77 1 83 42 78 1 84 43 79 1 85 43 80 1 86 43 81 1 @SUBSTRUCTURE 1 noname 1