@MOLECULE 86633 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 4.5250 4.4770 -4.4298 O.2 1 noname -0.2775 2 C1 4.6742 5.4722 -3.6883 C.2 1 noname 0.0855 3 N1 5.2722 5.3364 -2.4969 N.3 1 noname -0.1443 4 C2 4.2197 6.7197 -4.0997 C.2 1 noname -0.0028 5 C3 5.7103 4.1338 -2.1003 C.2 1 noname -0.0436 6 C4 3.5994 6.8606 -5.3356 C.2 1 noname 0.0116 7 C5 4.3855 7.8264 -3.2752 C.2 1 noname -0.0132 8 C6 6.1309 3.2020 -3.0421 C.2 1 noname -0.0409 9 C7 5.7442 3.8180 -0.7470 C.2 1 noname -0.0443 10 C8 3.1449 8.1081 -5.7470 C.2 1 noname -0.0057 11 C9 3.9311 9.0739 -3.6865 C.2 1 noname -0.0378 12 C10 6.5854 1.9545 -2.6307 C.2 1 noname -0.0445 13 C11 6.1987 2.5704 -0.3357 C.2 1 noname -0.0486 14 N2 2.5469 8.2438 -6.9384 N.3 1 noname -0.1399 15 C12 3.3107 9.2148 -4.9224 C.2 1 noname -0.0144 16 C13 6.6193 1.6387 -1.2775 C.2 1 noname -0.0351 17 C14 7.0272 0.9759 -3.6200 C.3 1 noname 0.0035 18 C15 2.8829 7.4353 -7.9528 C.2 1 noname 0.0878 19 N3 7.0574 0.4361 -0.8809 N.3 1 noname 0.0292 20 O2 2.3251 7.5619 -9.0642 O.2 1 noname -0.2807 21 C16 3.8309 6.4769 -7.7730 C.2 1 noname 0.0367 22 C17 7.0005 0.3584 0.4556 C.2 1 noname 0.0896 23 C18 4.1645 5.6743 -8.7798 C.2 1 noname -0.0292 24 N4 5.8915 -0.1004 1.1302 N.2 1 noname -0.2179 25 N5 8.0415 0.7290 1.2665 N.2 1 noname -0.2312 26 C19 5.1613 4.6666 -8.5908 C.3 1 noname 0.0162 27 C20 5.8026 -0.1907 2.5111 C.2 1 noname 0.0301 28 C21 8.0492 0.6830 2.6406 C.2 1 noname 0.0135 29 N6 4.5780 3.3504 -8.8452 N.3 1 noname -0.3056 30 C22 4.5939 -0.6947 3.0804 C.2 1 noname 0.0043 31 C23 6.9090 0.2193 3.3267 C.2 1 noname -0.0140 32 C24 5.5971 2.3201 -8.6520 C.3 1 noname -0.0133 33 C25 3.4708 3.1206 -7.9185 C.3 1 noname -0.0133 34 C26 3.3325 -0.4887 2.4341 C.2 1 noname 0.0221 35 C27 4.5583 -1.4264 4.3244 C.2 1 noname -0.0159 36 N7 2.1870 -0.9730 3.0282 N.2 1 noname -0.2467 37 C28 3.3757 -1.9209 4.9402 C.2 1 noname -0.0188 38 C29 2.1813 -1.6566 4.2290 C.2 1 noname 0.0040 39 H1 5.3927 6.1406 -1.8977 H 1 noname 0.1374 40 H2 3.4693 5.9927 -5.9822 H 1 noname 0.0647 41 H3 4.8720 7.7160 -2.3060 H 1 noname 0.0630 42 H4 6.1043 3.4497 -4.1033 H 1 noname 0.0642 43 H5 5.4144 4.5486 -0.0085 H 1 noname 0.0639 44 H6 4.0611 9.9418 -3.0400 H 1 noname 0.0623 45 H7 6.2252 2.3228 0.7255 H 1 noname 0.0640 46 H8 1.8429 8.9556 -7.0719 H 1 noname 0.1374 47 H9 2.9543 10.1930 -5.2450 H 1 noname 0.0639 48 H10 7.4236 0.0976 -3.1104 H 1 noname 0.0280 49 H11 6.1827 0.6835 -4.2441 H 1 noname 0.0280 50 H12 7.8050 1.4158 -4.2441 H 1 noname 0.0280 51 H13 7.3805 -0.2983 -1.4945 H 1 noname 0.1373 52 H14 4.3288 6.3505 -6.8116 H 1 noname 0.0671 53 H15 3.6417 5.8361 -9.7224 H 1 noname 0.0591 54 H16 5.9189 4.8359 -9.3559 H 1 noname 0.0474 55 H17 5.4351 4.6986 -7.5362 H 1 noname 0.0474 56 H18 8.9417 1.0078 3.1754 H 1 noname 0.0841 57 H19 6.8845 0.1804 4.4158 H 1 noname 0.0661 58 H20 5.7548 2.1606 -7.5854 H 1 noname 0.0394 59 H21 5.2654 1.3899 -9.1133 H 1 noname 0.0394 60 H22 6.5308 2.6416 -9.1133 H 1 noname 0.0394 61 H23 3.8335 3.1958 -6.8934 H 1 noname 0.0394 62 H24 2.6959 3.8687 -8.0856 H 1 noname 0.0394 63 H25 3.0576 2.1259 -8.0856 H 1 noname 0.0394 64 H26 3.2437 0.0395 1.4848 H 1 noname 0.0846 65 H27 5.4990 -1.6208 4.8396 H 1 noname 0.0630 66 H28 3.3841 -2.4621 5.8864 H 1 noname 0.0638 67 H29 1.2210 -1.9920 4.6207 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 15 2 15 11 15 1 16 12 16 2 17 12 17 1 18 13 16 1 19 14 18 1 20 16 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 24 27 1 29 25 28 2 30 26 29 1 31 27 30 1 32 27 31 2 33 28 31 1 34 29 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 34 36 1 39 35 37 2 40 36 38 2 41 37 38 1 42 3 39 1 43 6 40 1 44 7 41 1 45 8 42 1 46 9 43 1 47 11 44 1 48 13 45 1 49 14 46 1 50 15 47 1 51 17 48 1 52 17 49 1 53 17 50 1 54 19 51 1 55 21 52 1 56 23 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 67 34 64 1 68 35 65 1 69 37 66 1 70 38 67 1 @SUBSTRUCTURE 1 noname 1