@MOLECULE 178285 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 2.9517 10.1495 -3.2497 O.2 1 noname -0.2885 2 C1 3.1313 9.7142 -2.0918 C.2 1 noname 0.0377 3 N1 3.7804 8.4292 -1.7830 N.3 1 noname -0.0628 4 C2 2.7110 10.4383 -0.8432 C.2 1 noname 0.0425 5 C3 2.6838 7.4419 -1.8201 C.3 1 noname 0.0351 6 C4 5.1442 8.1944 -1.5124 C.3 1 noname -0.0053 7 C5 1.6267 9.8888 -0.1251 C.2 1 noname 0.1076 8 C6 3.3007 11.6520 -0.3663 C.2 1 noname 0.0738 9 C7 1.7205 7.5362 -0.5988 C.3 1 noname 0.0843 10 O2 0.9536 8.7673 -0.5703 O.3 1 noname -0.2253 11 N2 1.1519 10.5174 0.9924 N.2 1 noname -0.2063 12 N3 2.7121 12.1958 0.7488 N.2 1 noname -0.2351 13 C8 4.4355 12.3230 -0.9584 C.2 1 noname -0.0273 14 C9 0.7657 6.3407 -0.6089 C.3 1 noname -0.0342 15 C10 2.6033 7.5456 0.6507 C.3 1 noname -0.0342 16 C11 1.6769 11.6841 1.4547 C.2 1 noname 0.1042 17 C12 4.8784 13.5505 -0.3644 C.2 1 noname -0.0200 18 C13 5.0931 11.7683 -2.1126 C.2 1 noname -0.0200 19 N4 1.3058 12.3275 2.6259 N.3 1 noname -0.0489 20 C14 5.9637 14.2149 -0.9621 C.2 1 noname -0.0248 21 C15 6.1707 12.3912 -2.7210 C.2 1 noname -0.0248 22 C16 1.0903 11.6886 3.9022 C.3 1 noname 0.0412 23 C17 1.5156 13.7372 2.8222 C.3 1 noname 0.0412 24 C18 6.5700 13.5930 -2.1274 C.2 1 noname -0.0064 25 C19 -0.2141 12.2509 4.6013 C.3 1 noname 0.0628 26 C20 2.3674 12.2365 4.5856 C.3 1 noname -0.0332 27 C21 0.1977 14.3956 3.3812 C.3 1 noname 0.0628 28 C22 2.6386 13.6032 3.8822 C.3 1 noname -0.0332 29 N5 7.6205 14.0506 -2.8255 N.3 1 noname -0.1235 30 O3 -0.2172 13.7229 4.6180 O.3 1 noname -0.3780 31 C23 8.5324 14.7884 -2.1156 C.2 1 noname 0.1259 32 O4 8.3726 14.8674 -0.8783 O.2 1 noname -0.2531 33 N6 9.6117 15.4498 -2.6609 N.3 1 noname -0.0977 34 C24 10.3980 16.1667 -1.8109 C.2 1 noname 0.0466 35 N7 11.4763 16.7642 -2.4198 N.2 1 noname -0.2441 36 C25 10.2015 16.3414 -0.3851 C.2 1 noname 0.0271 37 C26 12.4053 17.5320 -1.7652 C.2 1 noname 0.0125 38 C27 11.1339 17.1234 0.3282 C.2 1 noname 0.0264 39 C28 12.2229 17.7092 -0.3668 C.2 1 noname 0.0006 40 O5 10.9915 17.3122 1.6573 O.3 1 noname -0.2738 41 C29 11.6788 16.2858 2.3576 C.3 1 noname 0.0423 42 H1 2.1021 7.7032 -2.7041 H 1 noname 0.0465 43 H2 3.1783 6.4724 -1.7601 H 1 noname 0.0465 44 H3 5.3012 8.1673 -0.4341 H 1 noname 0.0399 45 H4 5.4417 7.2401 -1.9469 H 1 noname 0.0399 46 H5 5.7438 8.9942 -1.9469 H 1 noname 0.0399 47 H6 0.5348 6.0515 0.4164 H 1 noname 0.0260 48 H7 -0.1543 6.6148 -1.1251 H 1 noname 0.0260 49 H8 1.2365 5.5040 -1.1251 H 1 noname 0.0260 50 H9 2.8166 6.5202 0.9526 H 1 noname 0.0260 51 H10 3.5380 8.0616 0.4314 H 1 noname 0.0260 52 H11 2.0843 8.0616 1.4584 H 1 noname 0.0260 53 H12 4.4007 13.9692 0.5214 H 1 noname 0.0630 54 H13 4.7575 10.8274 -2.5486 H 1 noname 0.0630 55 H14 6.3153 15.1588 -0.5455 H 1 noname 0.0639 56 H15 6.6647 11.9696 -3.5964 H 1 noname 0.0639 57 H16 0.9740 10.6068 3.8364 H 1 noname 0.0496 58 H17 1.7715 14.2969 1.9226 H 1 noname 0.0496 59 H18 -1.0675 11.9725 3.9830 H 1 noname 0.0583 60 H19 -0.1814 11.9555 5.6500 H 1 noname 0.0583 61 H20 2.1233 12.4391 5.6284 H 1 noname 0.0284 62 H21 3.1889 11.5640 4.3389 H 1 noname 0.0284 63 H22 0.4332 15.4189 3.6736 H 1 noname 0.0583 64 H23 -0.6016 14.2035 2.6655 H 1 noname 0.0583 65 H24 3.5866 13.5226 3.3503 H 1 noname 0.0284 66 H25 2.4926 14.3928 4.6193 H 1 noname 0.0284 67 H26 7.7177 13.8543 -3.8114 H 1 noname 0.1385 68 H27 9.8191 15.4105 -3.6486 H 1 noname 0.1400 69 H28 9.3625 15.8901 0.1445 H 1 noname 0.0683 70 H29 13.2339 17.9723 -2.3197 H 1 noname 0.0840 71 H30 12.9401 18.3127 0.1895 H 1 noname 0.0666 72 H31 11.5727 16.4442 3.4308 H 1 noname 0.0535 73 H32 11.2561 15.3174 2.0898 H 1 noname 0.0535 74 H33 12.7351 16.3077 2.0898 H 1 noname 0.0535 @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 7 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 1 14 9 15 1 15 9 10 1 16 11 16 2 17 12 16 1 18 13 17 2 19 13 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 26 28 1 34 27 30 1 35 29 31 1 36 31 32 2 37 31 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 40 1 45 38 39 1 46 40 41 1 47 5 42 1 48 5 43 1 49 6 44 1 50 6 45 1 51 6 46 1 52 14 47 1 53 14 48 1 54 14 49 1 55 15 50 1 56 15 51 1 57 15 52 1 58 17 53 1 59 18 54 1 60 20 55 1 61 21 56 1 62 22 57 1 63 23 58 1 64 25 59 1 65 25 60 1 66 26 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 28 65 1 71 28 66 1 72 29 67 1 73 33 68 1 74 36 69 1 75 37 70 1 76 39 71 1 77 41 72 1 78 41 73 1 79 41 74 1 @SUBSTRUCTURE 1 noname 1