@MOLECULE 174386 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.9908 3.4227 -1.0605 O.3 1 noname -0.3783 2 C1 3.9427 3.7449 -0.1024 C.3 1 noname 0.0625 3 C2 4.5822 2.7022 -2.2660 C.3 1 noname 0.0600 4 C3 3.1814 2.4544 0.3415 C.3 1 noname 0.0380 5 C4 3.5087 1.5988 -2.0194 C.3 1 noname 0.0299 6 N1 3.4620 1.3432 -0.5951 N.3 1 noname -0.0528 7 C5 3.5277 2.2810 1.8391 C.3 1 noname -0.0468 8 C6 3.7500 0.0609 -0.2212 C.2 1 noname 0.0954 9 N2 4.8378 -0.6045 -0.6981 N.2 1 noname -0.2299 10 N3 2.9420 -0.5768 0.6565 N.2 1 noname -0.2365 11 C7 5.1507 -1.8371 -0.2541 C.2 1 noname 0.0518 12 C8 3.1499 -1.8270 1.1085 C.2 1 noname 0.0569 13 N4 6.2680 -2.4665 -0.7184 N.2 1 noname -0.2016 14 C9 4.3299 -2.5018 0.7073 C.2 1 noname -0.0094 15 N5 2.1999 -2.2925 1.9753 N.3 1 noname -0.0852 16 C10 6.6769 -3.7101 -0.2797 C.2 1 noname 0.0307 17 C11 4.7060 -3.7614 1.2182 C.2 1 noname -0.0130 18 C12 2.3292 -2.2559 3.4409 C.3 1 noname 0.0365 19 C13 0.9739 -2.7397 1.3515 C.3 1 noname 0.0284 20 C14 7.8732 -4.3133 -0.8238 C.2 1 noname -0.0125 21 C15 5.8807 -4.3644 0.7323 C.2 1 noname -0.0077 22 C16 0.9761 -1.9011 4.1485 C.3 1 noname 0.0625 23 C17 3.4088 -1.3184 4.0274 C.3 1 noname -0.0469 24 C18 -0.2264 -1.9352 1.9294 C.3 1 noname 0.0599 25 C19 8.9343 -3.4528 -1.2547 C.2 1 noname -0.0039 26 C20 7.9738 -5.7480 -0.9231 C.2 1 noname -0.0315 27 O2 -0.0605 -1.3726 3.2686 O.3 1 noname -0.3783 28 C21 10.1135 -4.0440 -1.7820 C.2 1 noname 0.0378 29 C22 9.1616 -6.3208 -1.4419 C.2 1 noname 0.0018 30 N6 10.1313 -5.4206 -1.8272 N.2 1 noname -0.2524 31 N7 11.1471 -3.3063 -2.2100 N.3 1 noname -0.0961 32 N8 12.1209 -4.1158 -2.6542 N.3 1 noname -0.2313 33 H1 4.4638 4.1397 0.7698 H 1 noname 0.0582 34 H2 3.2396 4.3741 -0.6482 H 1 noname 0.0582 35 H3 4.1183 3.4626 -2.8943 H 1 noname 0.0580 36 H4 5.4874 2.1961 -2.6014 H 1 noname 0.0580 37 H5 2.0953 2.4497 0.2498 H 1 noname 0.0493 38 H6 2.5320 2.0048 -2.2827 H 1 noname 0.0459 39 H7 3.8559 0.6731 -2.4782 H 1 noname 0.0459 40 H8 3.5831 1.2191 2.0787 H 1 noname 0.0247 41 H9 4.4891 2.7508 2.0465 H 1 noname 0.0247 42 H10 2.7549 2.7508 2.4475 H 1 noname 0.0247 43 H11 4.0999 -4.2598 1.9748 H 1 noname 0.0632 44 H12 2.6594 -3.2852 3.5816 H 1 noname 0.0492 45 H13 1.0742 -2.4844 0.2965 H 1 noname 0.0459 46 H14 0.8576 -3.7811 1.6516 H 1 noname 0.0459 47 H15 6.1724 -5.3333 1.1377 H 1 noname 0.0645 48 H16 0.5576 -2.8358 4.5217 H 1 noname 0.0582 49 H17 1.1828 -1.0827 4.8382 H 1 noname 0.0582 50 H18 3.3682 -1.3537 5.1161 H 1 noname 0.0247 51 H19 4.3934 -1.6421 3.6899 H 1 noname 0.0247 52 H20 3.2263 -0.2982 3.6899 H 1 noname 0.0247 53 H21 -0.3472 -1.0599 1.2912 H 1 noname 0.0580 54 H22 -1.0467 -2.6439 2.0434 H 1 noname 0.0580 55 H23 8.8461 -2.3688 -1.1827 H 1 noname 0.0663 56 H24 7.1562 -6.3963 -0.6078 H 1 noname 0.0645 57 H25 9.3207 -7.3947 -1.5391 H 1 noname 0.0840 58 H26 11.1861 -2.2971 -2.1994 H 1 noname 0.1488 59 H27 11.9282 -5.0931 -2.8214 H 1 noname 0.1377 60 H28 13.0465 -3.7478 -2.8214 H 1 noname 0.1377 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1