@MOLECULE 118957 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 1.4817 0.0247 0.0308 N.2 1 noname -0.2317 2 C1 2.1629 1.2029 -0.1081 C.2 1 noname 0.0805 3 C2 0.1193 0.0010 0.1767 C.2 1 noname 0.0417 4 N2 1.4630 2.3787 -0.0808 N.2 1 noname -0.2444 5 N3 3.4933 1.2056 -0.2684 N.3 1 noname -0.0809 6 C3 -0.6129 1.2459 0.1819 C.2 1 noname -0.0273 7 C4 -0.5486 -1.2489 0.3022 C.2 1 noname -0.0048 8 C5 0.1074 2.4469 0.0651 C.2 1 noname 0.0160 9 C6 -2.0186 1.2647 0.2473 C.2 1 noname -0.0198 10 C7 -1.9656 -1.1837 0.3639 C.2 1 noname -0.0278 11 C8 -2.7535 0.0431 0.3027 C.2 1 noname -0.0328 12 C9 -4.2258 0.1077 0.2495 C.2 1 noname -0.0370 13 C10 -4.9259 -1.1038 0.4503 C.2 1 noname -0.0219 14 C11 -5.0544 1.2619 -0.0155 C.2 1 noname -0.0358 15 C12 -6.3232 -1.2827 0.4040 C.2 1 noname 0.0102 16 C13 -6.4802 1.2130 -0.0768 C.2 1 noname -0.0104 17 C14 -7.0790 -0.0729 0.1406 C.2 1 noname 0.0346 18 C15 -6.9603 -2.5763 0.6048 C.2 1 noname -0.0129 19 N4 -8.4413 -0.1807 0.1043 N.2 1 noname -0.2478 20 C16 -6.2611 -3.8899 0.8629 C.2 1 noname -0.0200 21 C17 -8.3931 -2.5317 0.5394 C.2 1 noname -0.0198 22 C18 -9.1241 -1.3495 0.2943 C.2 1 noname -0.0028 23 C19 -6.9686 -5.1470 1.0637 C.2 1 noname -0.0115 24 C20 -4.8118 -3.9633 0.9250 C.2 1 noname -0.0115 25 C21 -6.2565 -6.3701 1.3107 C.2 1 noname 0.0016 26 C22 -4.1073 -5.1746 1.1709 C.2 1 noname 0.0016 27 N5 -4.8738 -6.3062 1.3494 N.2 1 noname -0.2520 28 H1 3.9964 0.3319 -0.3288 H 1 noname 0.1273 29 H2 3.9928 2.0813 -0.3288 H 1 noname 0.1273 30 H3 -0.0096 -2.1952 0.3481 H 1 noname 0.0645 31 H4 -0.3804 3.4214 0.0875 H 1 noname 0.0847 32 H5 -2.5372 2.2234 0.2550 H 1 noname 0.0636 33 H6 -2.4825 -2.1380 0.4649 H 1 noname 0.0629 34 H7 -4.3276 -1.9900 0.6623 H 1 noname 0.0636 35 H8 -4.5752 2.2271 -0.1789 H 1 noname 0.0629 36 H9 -7.0757 2.1037 -0.2774 H 1 noname 0.0645 37 H10 -8.9603 -3.4511 0.6846 H 1 noname 0.0645 38 H11 -10.2132 -1.3392 0.2519 H 1 noname 0.0839 39 H12 -8.0577 -5.1731 1.0284 H 1 noname 0.0645 40 H13 -4.2202 -3.0596 0.7790 H 1 noname 0.0645 41 H14 -6.7551 -7.3270 1.4655 H 1 noname 0.0839 42 H15 -3.0200 -5.2336 1.2208 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 2 8 6 9 2 9 6 8 1 10 7 10 1 11 9 11 1 12 10 11 2 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 1 19 15 18 2 20 16 17 1 21 17 19 2 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 2 26 20 24 1 27 21 22 2 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 5 28 1 33 5 29 1 34 7 30 1 35 8 31 1 36 9 32 1 37 10 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 21 37 1 42 22 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1