@MOLECULE 115921 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 3.6339 8.6571 -0.2088 O.2 1 noname -0.2953 2 C1 2.8873 8.9291 -1.1737 C.2 1 noname 0.0423 3 N1 1.7465 8.1183 -1.6402 N.3 1 noname -0.0693 4 C2 2.9993 10.1646 -2.0780 C.3 1 noname 0.0226 5 C3 0.9668 9.0240 -2.5316 C.3 1 noname 0.0063 6 C4 2.1865 6.8216 -2.2377 C.3 1 noname 0.0190 7 C5 1.7230 10.2989 -2.8894 C.3 1 noname -0.0316 8 C6 1.0978 5.9621 -2.9236 C.3 1 noname 0.0191 9 N2 1.6019 4.6063 -2.9311 N.3 1 noname -0.0669 10 C7 0.7560 3.8323 -3.8352 C.2 1 noname 0.0261 11 C8 2.7061 4.1217 -2.2003 C.3 1 noname -0.0054 12 O2 -0.2038 4.3177 -4.4721 O.2 1 noname -0.2923 13 C9 1.1539 2.4277 -3.9143 C.2 1 noname 0.0246 14 C10 0.0916 1.4843 -3.8839 C.2 1 noname 0.0465 15 C11 2.5410 2.0852 -4.0373 C.2 1 noname -0.0020 16 O3 -1.1974 1.8697 -3.7724 O.3 1 noname -0.2683 17 C12 0.4552 0.1197 -3.9764 C.2 1 noname 0.0106 18 C13 2.8653 0.7076 -4.1115 C.2 1 noname -0.0298 19 C14 -1.5534 1.9400 -2.3996 C.3 1 noname 0.0423 20 C15 1.8297 -0.2966 -4.0939 C.2 1 noname -0.0055 21 C16 2.1993 -1.7022 -4.2146 C.2 1 noname 0.0476 22 N3 3.5434 -2.0023 -4.3017 N.2 1 noname -0.2225 23 C17 1.2801 -2.8244 -4.2598 C.2 1 noname 0.0404 24 C18 4.0469 -3.2628 -4.4219 C.2 1 noname 0.0454 25 C19 -0.0186 -2.7401 -4.1983 C.1 1 noname -0.0101 26 C20 1.8159 -4.1236 -4.3834 C.2 1 noname 0.0369 27 N4 3.1636 -4.3009 -4.4592 N.2 1 noname -0.2312 28 C21 -1.1910 -2.5356 -4.1354 C.1 1 noname -0.0269 29 C22 0.9243 -5.2788 -4.4301 C.3 1 noname 0.0467 30 C23 -2.4469 -2.2083 -4.0666 C.2 1 noname -0.0258 31 C24 1.2406 -6.2147 -3.2618 C.3 1 noname -0.0597 32 C25 -3.1697 -1.8931 -5.2482 C.2 1 noname 0.0129 33 C26 -3.1068 -2.1511 -2.7980 C.2 1 noname -0.0243 34 N5 -4.4968 -1.5545 -5.1103 N.2 1 noname -0.2633 35 C27 -4.4830 -1.7980 -2.6797 C.2 1 noname -0.0315 36 C28 -5.1565 -1.5001 -3.8928 C.2 1 noname 0.0173 37 N6 -6.4524 -1.1606 -3.8605 N.3 1 noname -0.1209 38 H1 3.0484 11.0359 -1.4249 H 1 noname 0.0361 39 H2 3.8029 9.9697 -2.7881 H 1 noname 0.0361 40 H3 0.8310 8.4737 -3.4627 H 1 noname 0.0435 41 H4 0.0986 9.3328 -1.9494 H 1 noname 0.0435 42 H5 2.8817 7.1079 -3.0268 H 1 noname 0.0449 43 H6 2.5377 6.2360 -1.3880 H 1 noname 0.0449 44 H7 1.1621 11.1494 -2.5021 H 1 noname 0.0284 45 H8 1.9862 10.2553 -3.9463 H 1 noname 0.0284 46 H9 0.2104 5.9569 -2.2907 H 1 noname 0.0449 47 H10 1.0212 6.2677 -3.9671 H 1 noname 0.0449 48 H11 2.5029 4.2109 -1.1332 H 1 noname 0.0399 49 H12 2.8768 3.0749 -2.4515 H 1 noname 0.0399 50 H13 3.5921 4.7048 -2.4515 H 1 noname 0.0399 51 H14 3.3214 2.8452 -4.0730 H 1 noname 0.0631 52 H15 -0.3397 -0.6258 -3.9568 H 1 noname 0.0657 53 H16 3.9141 0.4196 -4.1824 H 1 noname 0.0629 54 H17 -1.6573 0.9316 -1.9991 H 1 noname 0.0535 55 H18 -0.7767 2.4712 -1.8495 H 1 noname 0.0535 56 H19 -2.4996 2.4712 -2.2964 H 1 noname 0.0535 57 H20 5.1213 -3.4351 -4.4862 H 1 noname 0.1061 58 H21 -0.0813 -4.8878 -4.2758 H 1 noname 0.0329 59 H22 1.1678 -5.8083 -5.3513 H 1 noname 0.0329 60 H23 1.1515 -7.2499 -3.5911 H 1 noname 0.0234 61 H24 2.2569 -6.0304 -2.9135 H 1 noname 0.0234 62 H25 0.5388 -6.0304 -2.4484 H 1 noname 0.0234 63 H26 -2.7158 -1.9108 -6.2390 H 1 noname 0.0853 64 H27 -2.5438 -2.3838 -1.8941 H 1 noname 0.0637 65 H28 -4.9914 -1.7579 -1.7164 H 1 noname 0.0656 66 H29 -6.7190 -0.1865 -3.8483 H 1 noname 0.1257 67 H30 -7.1624 -1.8788 -3.8483 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 7 1 8 6 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 16 19 1 20 17 20 2 21 18 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 26 2 28 24 27 2 29 25 28 3 30 26 29 1 31 26 27 1 32 28 30 1 33 29 31 1 34 30 32 2 35 30 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 4 39 1 43 5 40 1 44 5 41 1 45 6 42 1 46 6 43 1 47 7 44 1 48 7 45 1 49 8 46 1 50 8 47 1 51 11 48 1 52 11 49 1 53 11 50 1 54 15 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 19 56 1 60 24 57 1 61 29 58 1 62 29 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 33 64 1 68 35 65 1 69 37 66 1 70 37 67 1 @SUBSTRUCTURE 1 noname 1