@MOLECULE 178411 79 83 1 SMALL USER_CHARGES @ATOM 1 O1 0.2422 -6.3004 -0.2279 O.2 1 noname -0.2883 2 C1 1.3890 -5.8126 -0.1310 C.2 1 noname 0.0383 3 N1 1.7620 -4.6552 0.6986 N.3 1 noname -0.0608 4 C2 2.6007 -6.3041 -0.8332 C.2 1 noname 0.0422 5 C3 1.6782 -3.3829 -0.0490 C.3 1 noname 0.0353 6 C4 2.1537 -4.7493 2.0498 C.3 1 noname 0.0034 7 C5 3.1039 -5.4723 -1.8734 C.2 1 noname 0.1076 8 C6 3.2711 -7.5368 -0.5326 C.2 1 noname 0.0738 9 C7 2.7413 -3.2190 -1.1664 C.3 1 noname 0.0843 10 C8 3.6706 -4.9332 2.1294 C.3 1 noname -0.0519 11 O2 2.6071 -4.2191 -2.2027 O.3 1 noname -0.2253 12 N2 4.1154 -5.9317 -2.6530 N.2 1 noname -0.2067 13 N3 4.2850 -7.8489 -1.3766 N.2 1 noname -0.2354 14 C9 3.0563 -8.5164 0.5105 C.2 1 noname -0.0294 15 C10 2.6207 -1.8246 -1.7847 C.3 1 noname -0.0342 16 C11 4.1071 -3.4399 -0.5131 C.3 1 noname -0.0342 17 C12 4.7081 -7.1327 -2.4248 C.2 1 noname 0.1041 18 C13 3.8502 -9.7245 0.5939 C.2 1 noname -0.0266 19 C14 2.0371 -8.2586 1.4798 C.2 1 noname -0.0300 20 N4 5.7695 -7.6208 -3.1349 N.3 1 noname -0.0512 21 C15 3.6252 -10.6696 1.6298 C.2 1 noname -0.0228 22 C16 1.7982 -9.1683 2.5142 C.2 1 noname -0.0271 23 C17 6.9907 -6.8421 -3.3869 C.3 1 noname 0.0380 24 C18 5.6792 -9.0093 -3.5552 C.3 1 noname 0.0299 25 C19 2.5971 -10.3714 2.5674 C.2 1 noname -0.0138 26 C20 4.4143 -11.8940 1.7283 C.3 1 noname 0.0065 27 C21 8.2735 -7.7231 -3.2951 C.3 1 noname 0.0625 28 C22 7.2864 -5.6126 -2.4909 C.3 1 noname -0.0468 29 C23 6.8328 -9.7759 -2.8505 C.3 1 noname 0.0600 30 N5 2.4479 -11.3622 3.4869 N.3 1 noname -0.1251 31 O3 8.0976 -9.0546 -2.7181 O.3 1 noname -0.3783 32 C24 1.1802 -11.5712 4.0385 C.2 1 noname 0.1208 33 O4 0.2368 -10.9019 3.5645 O.2 1 noname -0.2543 34 N6 0.8727 -12.4588 5.0698 N.3 1 noname -0.1208 35 C25 -0.4102 -12.5308 5.5136 C.2 1 noname -0.0017 36 C26 -0.6232 -13.4862 6.5227 C.2 1 noname 0.0301 37 C27 -1.5533 -11.7473 5.0643 C.2 1 noname -0.0058 38 N7 -1.9025 -13.6183 7.0194 N.2 1 noname -0.2191 39 C28 -2.8660 -11.8909 5.5813 C.2 1 noname 0.0114 40 C29 -2.9841 -12.8699 6.5859 C.2 1 noname 0.0576 41 O5 -4.1932 -13.0866 7.1460 O.3 1 noname -0.2451 42 C30 -4.8830 -14.0866 6.4108 C.3 1 noname 0.0440 43 H1 0.7080 -3.4163 -0.5447 H 1 noname 0.0465 44 H2 1.8848 -2.6115 0.6929 H 1 noname 0.0465 45 H3 1.9050 -3.7838 2.4903 H 1 noname 0.0433 46 H4 1.6813 -5.6573 2.4246 H 1 noname 0.0433 47 H5 3.9777 -4.9704 3.1746 H 1 noname 0.0243 48 H6 3.9502 -5.8636 1.6352 H 1 noname 0.0243 49 H7 4.1644 -4.0966 1.6352 H 1 noname 0.0243 50 H8 2.5562 -1.0798 -0.9914 H 1 noname 0.0260 51 H9 3.4966 -1.6236 -2.4015 H 1 noname 0.0260 52 H10 1.7232 -1.7771 -2.4015 H 1 noname 0.0260 53 H11 3.9981 -3.4223 0.5713 H 1 noname 0.0260 54 H12 4.5058 -4.4060 -0.8225 H 1 noname 0.0260 55 H13 4.7901 -2.6489 -0.8225 H 1 noname 0.0260 56 H14 4.6327 -9.9263 -0.1375 H 1 noname 0.0633 57 H15 1.4322 -7.3533 1.4293 H 1 noname 0.0630 58 H16 1.0224 -8.9490 3.2478 H 1 noname 0.0639 59 H17 6.7044 -6.4974 -4.3805 H 1 noname 0.0493 60 H18 4.7316 -9.3830 -3.1674 H 1 noname 0.0459 61 H19 5.8689 -9.0146 -4.6286 H 1 noname 0.0459 62 H20 4.5731 -12.1404 2.7782 H 1 noname 0.0280 63 H21 3.8814 -12.7100 1.2402 H 1 noname 0.0280 64 H22 5.3775 -11.7458 1.2402 H 1 noname 0.0280 65 H23 8.5918 -7.9185 -4.3191 H 1 noname 0.0582 66 H24 8.9478 -7.2212 -2.6012 H 1 noname 0.0582 67 H25 7.2168 -5.9020 -1.4423 H 1 noname 0.0247 68 H26 8.2905 -5.2436 -2.7001 H 1 noname 0.0247 69 H27 6.5599 -4.8274 -2.7001 H 1 noname 0.0247 70 H28 6.5128 -9.9416 -1.8218 H 1 noname 0.0580 71 H29 7.0770 -10.6250 -3.4889 H 1 noname 0.0580 72 H30 3.2472 -11.9208 3.7499 H 1 noname 0.1385 73 H31 1.5761 -13.0469 5.4933 H 1 noname 0.1385 74 H32 0.1832 -14.1088 6.9103 H 1 noname 0.0857 75 H33 -1.4165 -10.9987 4.2839 H 1 noname 0.0641 76 H34 -3.7131 -11.2985 5.2356 H 1 noname 0.0667 77 H35 -5.3617 -14.7804 7.1018 H 1 noname 0.0535 78 H36 -5.6410 -13.6180 5.7830 H 1 noname 0.0535 79 H37 -4.1759 -14.6288 5.7830 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 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 23 20 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 25 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 35 36 2 40 35 37 1 41 36 38 1 42 37 39 2 43 38 40 2 44 39 40 1 45 40 41 1 46 41 42 1 47 5 43 1 48 5 44 1 49 6 45 1 50 6 46 1 51 10 47 1 52 10 48 1 53 10 49 1 54 15 50 1 55 15 51 1 56 15 52 1 57 16 53 1 58 16 54 1 59 16 55 1 60 18 56 1 61 19 57 1 62 22 58 1 63 23 59 1 64 24 60 1 65 24 61 1 66 26 62 1 67 26 63 1 68 26 64 1 69 27 65 1 70 27 66 1 71 28 67 1 72 28 68 1 73 28 69 1 74 29 70 1 75 29 71 1 76 30 72 1 77 34 73 1 78 36 74 1 79 37 75 1 80 39 76 1 81 42 77 1 82 42 78 1 83 42 79 1 @SUBSTRUCTURE 1 noname 1