@MOLECULE 136088 60 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.6131 0.2325 0.1359 O.3 1 noname -0.3546 2 C1 1.9951 1.5389 0.1070 C.2 1 noname 0.1318 3 C2 0.2660 0.1903 0.1811 C.2 1 noname 0.0272 4 N1 0.9166 2.3424 0.1340 N.2 1 noname -0.2007 5 N2 3.2650 1.9639 0.0585 N.3 1 noname -0.0643 6 C3 -0.1497 1.5329 0.1790 C.2 1 noname 0.0438 7 C4 -0.6162 -0.9204 0.2248 C.2 1 noname 0.0022 8 C5 -1.5152 1.8650 0.2164 C.2 1 noname 0.0109 9 C6 -1.9971 -0.5511 0.2585 C.2 1 noname -0.0264 10 C7 -2.4945 0.8180 0.2483 C.2 1 noname -0.0205 11 C8 -3.9235 1.1724 0.2468 C.2 1 noname -0.0269 12 C9 -4.9099 0.1365 0.2508 C.2 1 noname 0.0069 13 C10 -4.4106 2.5460 0.2112 C.2 1 noname -0.0360 14 C11 -6.2635 0.4826 0.2106 C.2 1 noname 0.0591 15 C12 -5.7793 2.9237 0.1970 C.2 1 noname -0.0091 16 N3 -7.1843 -0.4816 0.1637 N.2 1 noname -0.2421 17 C13 -6.7009 1.8467 0.2081 C.2 1 noname 0.0172 18 C14 -8.5171 -0.2315 0.1496 C.2 1 noname 0.0496 19 N4 -8.0487 2.0658 0.1911 N.2 1 noname -0.2344 20 N5 -9.2187 -1.3650 0.1911 N.3 1 noname -0.0889 21 C15 -9.0194 1.0962 0.1590 C.2 1 noname 0.0118 22 C16 -9.3704 -2.1760 1.3165 C.3 1 noname 0.0215 23 C17 -9.4076 -2.3238 -0.8281 C.3 1 noname 0.0215 24 C18 -9.1625 -3.3463 0.3145 C.3 1 noname 0.0361 25 N6 -10.0870 -4.5070 0.4880 N.3 1 noname -0.2952 26 C19 -10.0584 -5.3959 -0.7321 C.3 1 noname 0.0115 27 C20 -9.9499 -5.1616 1.8443 C.3 1 noname 0.0115 28 C21 -10.0349 -6.9341 -0.5490 C.3 1 noname 0.0114 29 C22 -9.1422 -6.5048 1.8721 C.3 1 noname 0.0114 30 N7 -9.5444 -7.4340 0.7666 N.3 1 noname -0.2977 31 C23 -8.4868 -8.4199 0.5497 C.3 1 noname 0.0098 32 C24 -9.0399 -9.5899 -0.2664 C.3 1 noname -0.0360 33 C25 -8.8601 -9.7299 1.2466 C.3 1 noname -0.0360 34 H1 4.0212 1.2947 0.0402 H 1 noname 0.1278 35 H2 3.4660 2.9536 0.0402 H 1 noname 0.1278 36 H3 -0.2680 -1.9533 0.2318 H 1 noname 0.0651 37 H4 -1.8092 2.9145 0.2207 H 1 noname 0.0652 38 H5 -2.7185 -1.3675 0.2944 H 1 noname 0.0630 39 H6 -4.6300 -0.9164 0.2846 H 1 noname 0.0652 40 H7 -3.6882 3.3620 0.1937 H 1 noname 0.0629 41 H8 -6.0994 3.9655 0.1788 H 1 noname 0.0646 42 H9 -10.0784 1.3536 0.1425 H 1 noname 0.0873 43 H10 -8.5290 -2.0507 1.9979 H 1 noname 0.0452 44 H11 -10.3911 -2.1224 1.6952 H 1 noname 0.0452 45 H12 -10.4403 -2.3228 -1.1769 H 1 noname 0.0452 46 H13 -8.5893 -2.2934 -1.5476 H 1 noname 0.0452 47 H14 -8.2903 -3.9997 0.2937 H 1 noname 0.0494 48 H15 -11.0003 -5.1826 -1.2374 H 1 noname 0.0444 49 H16 -9.1128 -5.1513 -1.2160 H 1 noname 0.0444 50 H17 -9.3758 -4.4503 2.4381 H 1 noname 0.0444 51 H18 -10.9698 -5.4151 2.1336 H 1 noname 0.0444 52 H19 -11.0742 -7.2596 -0.5946 H 1 noname 0.0444 53 H20 -9.3128 -7.3134 -1.2719 H 1 noname 0.0444 54 H21 -8.1003 -6.2540 1.6730 H 1 noname 0.0444 55 H22 -9.4123 -7.0197 2.7940 H 1 noname 0.0444 56 H23 -7.6168 -7.7647 0.5069 H 1 noname 0.0467 57 H24 -10.0681 -9.4805 -0.6113 H 1 noname 0.0283 58 H25 -8.3132 -10.1231 -0.8793 H 1 noname 0.0283 59 H26 -8.0224 -10.3493 1.5670 H 1 noname 0.0283 60 H27 -9.7773 -9.7067 1.8350 H 1 noname 0.0283 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 31 33 1 39 32 33 1 40 5 34 1 41 5 35 1 42 7 36 1 43 8 37 1 44 9 38 1 45 12 39 1 46 13 40 1 47 15 41 1 48 21 42 1 49 22 43 1 50 22 44 1 51 23 45 1 52 23 46 1 53 24 47 1 54 26 48 1 55 26 49 1 56 27 50 1 57 27 51 1 58 28 52 1 59 28 53 1 60 29 54 1 61 29 55 1 62 31 56 1 63 32 57 1 64 32 58 1 65 33 59 1 66 33 60 1 @SUBSTRUCTURE 1 noname 1