@MOLECULE 172215 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 4.2813 0.1833 5.8422 O.2 1 noname -0.2922 2 C1 4.6192 0.2789 4.6425 C.2 1 noname 0.0258 3 N1 5.8165 1.0374 4.2620 N.3 1 noname -0.0640 4 C2 3.8210 -0.3692 3.5831 C.2 1 noname 0.0172 5 C3 6.7251 1.3517 5.3842 C.3 1 noname 0.0189 6 C4 5.8906 1.9876 3.1144 C.3 1 noname 0.0189 7 C5 4.3973 -0.9046 2.3861 C.2 1 noname 0.0427 8 C6 2.4240 -0.3668 3.8549 C.2 1 noname -0.0058 9 C7 8.1038 0.9157 4.8312 C.3 1 noname 0.0113 10 C8 7.2580 1.6397 2.4548 C.3 1 noname 0.0113 11 O2 5.7344 -0.9648 2.2105 O.3 1 noname -0.2686 12 C9 3.4924 -1.3701 1.3903 C.2 1 noname -0.0021 13 C10 1.5496 -0.8387 2.8428 C.2 1 noname -0.0431 14 N2 8.3779 1.4331 3.4406 N.3 1 noname -0.3037 15 C11 6.2211 -2.2047 2.7025 C.3 1 noname 0.0423 16 C12 2.0420 -1.3137 1.5788 C.2 1 noname -0.0157 17 C13 9.4310 0.6305 2.8207 C.3 1 noname -0.0132 18 C14 1.0821 -1.6951 0.5233 C.2 1 noname -0.0053 19 C15 -0.2932 -2.1367 0.7218 C.2 1 noname 0.0141 20 C16 1.5789 -1.6059 -0.8198 C.2 1 noname -0.0208 21 C17 -0.9701 -2.2399 1.8518 C.1 1 noname -0.0194 22 C18 -1.0682 -2.5302 -0.3946 C.2 1 noname 0.0216 23 C19 0.7686 -2.0008 -1.9092 C.2 1 noname -0.0093 24 C20 -1.6316 -2.3425 2.8562 C.1 1 noname -0.0287 25 N3 -0.4991 -2.4488 -1.6348 N.2 1 noname -0.2587 26 C21 -2.4370 -3.0096 -0.2268 C.3 1 noname 0.0440 27 C22 -2.3447 -2.4520 3.9788 C.2 1 noname -0.0258 28 C23 -2.5465 -4.4381 -0.7636 C.3 1 noname -0.0597 29 C24 -1.8150 -1.9526 5.2097 C.2 1 noname 0.0129 30 C25 -3.6403 -3.0674 3.9905 C.2 1 noname -0.0244 31 N4 -2.5938 -2.0955 6.3449 N.2 1 noname -0.2633 32 C26 -4.4264 -3.2043 5.1731 C.2 1 noname -0.0315 33 C27 -3.8399 -2.6858 6.3621 C.2 1 noname 0.0172 34 N5 -4.5108 -2.7729 7.5188 N.3 1 noname -0.1209 35 H1 6.7232 2.4337 5.5155 H 1 noname 0.0449 36 H2 6.4566 0.7012 6.2165 H 1 noname 0.0449 37 H3 5.0909 1.7264 2.4213 H 1 noname 0.0449 38 H4 5.9470 2.9950 3.5269 H 1 noname 0.0449 39 H5 2.0353 -0.0139 4.8101 H 1 noname 0.0631 40 H6 8.8541 1.3834 5.4688 H 1 noname 0.0443 41 H7 8.0693 -0.1696 4.7363 H 1 noname 0.0443 42 H8 7.1278 0.6747 1.9650 H 1 noname 0.0443 43 H9 7.5499 2.5124 1.8706 H 1 noname 0.0443 44 H10 3.9158 -1.7753 0.4712 H 1 noname 0.0656 45 H11 0.4777 -0.8362 3.0402 H 1 noname 0.0629 46 H12 6.2155 -2.1905 3.7924 H 1 noname 0.0535 47 H13 5.5822 -3.0129 2.3464 H 1 noname 0.0535 48 H14 7.2391 -2.3625 2.3464 H 1 noname 0.0535 49 H15 10.0392 0.1669 3.5974 H 1 noname 0.0394 50 H16 8.9799 -0.1447 2.2013 H 1 noname 0.0394 51 H17 10.0589 1.2709 2.2013 H 1 noname 0.0394 52 H18 2.5845 -1.2334 -1.0150 H 1 noname 0.0645 53 H19 1.1150 -1.9606 -2.9419 H 1 noname 0.0839 54 H20 -2.6116 -3.0476 0.8484 H 1 noname 0.0329 55 H21 -3.0572 -2.3725 -0.8574 H 1 noname 0.0329 56 H22 -2.6001 -5.1368 0.0712 H 1 noname 0.0234 57 H23 -3.4461 -4.5296 -1.3723 H 1 noname 0.0234 58 H24 -1.6714 -4.6656 -1.3723 H 1 noname 0.0234 59 H25 -0.8387 -1.4733 5.2811 H 1 noname 0.0853 60 H26 -4.0475 -3.4499 3.0546 H 1 noname 0.0637 61 H27 -5.4100 -3.6739 5.1686 H 1 noname 0.0656 62 H28 -4.0069 -2.8057 8.3935 H 1 noname 0.1257 63 H29 -5.5202 -2.8057 7.5159 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 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 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 2 25 21 24 3 26 22 25 2 27 22 26 1 28 23 25 1 29 24 27 1 30 26 28 1 31 27 29 2 32 27 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 6 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 12 44 1 48 13 45 1 49 15 46 1 50 15 47 1 51 15 48 1 52 17 49 1 53 17 50 1 54 17 51 1 55 20 52 1 56 23 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 32 61 1 65 34 62 1 66 34 63 1 @SUBSTRUCTURE 1 noname 1