@MOLECULE 118959 39 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.3561 -0.0119 -0.0252 O.3 1 noname -0.3546 2 C1 1.7525 1.2815 -0.0770 C.2 1 noname 0.1318 3 C2 0.0257 -0.0176 0.1059 C.2 1 noname 0.0275 4 N1 0.7081 2.1240 0.0178 N.2 1 noname -0.2007 5 N2 3.0272 1.6739 -0.2065 N.3 1 noname -0.0643 6 C3 -0.3583 1.3319 0.1163 C.2 1 noname 0.0439 7 C4 -0.8334 -1.1275 0.1944 C.2 1 noname 0.0022 8 C5 -1.7150 1.6801 0.1887 C.2 1 noname 0.0111 9 C6 -2.1944 -0.7628 0.2578 C.2 1 noname -0.0261 10 C7 -2.6835 0.6100 0.2428 C.2 1 noname -0.0204 11 C8 -4.1113 0.8933 0.2767 C.2 1 noname -0.0255 12 C9 -5.0606 -0.1887 0.3359 C.2 1 noname -0.0159 13 C10 -4.6073 2.2549 0.2518 C.2 1 noname -0.0292 14 C11 -6.4244 0.1427 0.3703 C.2 1 noname -0.0432 15 C12 -5.9726 2.6094 0.2856 C.2 1 noname -0.0059 16 N3 -7.4823 -0.6684 0.4276 N.3 1 noname -0.0170 17 C13 -6.8260 1.4851 0.3454 C.2 1 noname 0.0128 18 C14 -7.4894 -2.0078 0.4658 C.2 1 noname -0.0235 19 C15 -8.5454 0.1670 0.4386 C.2 1 noname -0.0321 20 N4 -8.1571 1.4613 0.3893 N.2 1 noname -0.2286 21 C16 -8.6963 -2.6950 0.5245 C.2 1 noname -0.0546 22 C17 -6.2900 -2.7101 0.4466 C.2 1 noname -0.0546 23 C18 -8.7037 -4.0844 0.5640 C.2 1 noname -0.0619 24 C19 -6.2975 -4.0995 0.4862 C.2 1 noname -0.0619 25 C20 -7.5043 -4.7866 0.5449 C.2 1 noname -0.0850 26 H1 3.7649 0.9858 -0.2553 H 1 noname 0.1278 27 H2 3.2503 2.6578 -0.2553 H 1 noname 0.1278 28 H3 -0.4822 -2.1592 0.2119 H 1 noname 0.0651 29 H4 -2.0026 2.7314 0.2022 H 1 noname 0.0652 30 H5 -2.9062 -1.5858 0.3219 H 1 noname 0.0630 31 H6 -4.7539 -1.2345 0.3542 H 1 noname 0.0649 32 H7 -3.8958 3.0792 0.2038 H 1 noname 0.0629 33 H8 -6.3291 3.6393 0.2675 H 1 noname 0.0646 34 H9 -9.5839 -0.1614 0.4816 H 1 noname 0.1019 35 H10 -9.6368 -2.1443 0.5395 H 1 noname 0.0642 36 H11 -5.3437 -2.1712 0.4006 H 1 noname 0.0642 37 H12 -9.6501 -4.6232 0.6100 H 1 noname 0.0623 38 H13 -5.3569 -4.6502 0.4712 H 1 noname 0.0623 39 H14 -7.5102 -5.8762 0.5759 H 1 noname 0.0622 @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 1 18 14 17 2 19 15 17 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 2 24 18 22 1 25 19 20 2 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 5 26 1 31 5 27 1 32 7 28 1 33 8 29 1 34 9 30 1 35 12 31 1 36 13 32 1 37 15 33 1 38 19 34 1 39 21 35 1 40 22 36 1 41 23 37 1 42 24 38 1 43 25 39 1 @SUBSTRUCTURE 1 noname 1