@MOLECULE 120840 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 1.5201 0.0622 0.0420 O.3 1 noname -0.3546 2 C1 1.9117 1.3636 -0.0151 C.2 1 noname 0.1318 3 C2 0.1796 0.0710 0.1231 C.2 1 noname 0.0272 4 N1 0.8587 2.2020 0.0263 N.2 1 noname -0.2007 5 N2 3.1881 1.7622 -0.1020 N.3 1 noname -0.0643 6 C3 -0.2164 1.4165 0.1096 C.2 1 noname 0.0438 7 C4 -0.7113 -1.0248 0.2071 C.2 1 noname 0.0022 8 C5 -1.5754 1.7653 0.1660 C.2 1 noname 0.0109 9 C6 -2.0817 -0.6608 0.2547 C.2 1 noname -0.0264 10 C7 -2.5528 0.7150 0.2220 C.2 1 noname -0.0205 11 C8 -3.9717 1.0774 0.2264 C.2 1 noname -0.0269 12 C9 -4.9479 0.0418 0.2981 C.2 1 noname 0.0069 13 C10 -4.4510 2.4465 0.1627 C.2 1 noname -0.0360 14 C11 -6.2976 0.4007 0.3179 C.2 1 noname 0.0591 15 C12 -5.8213 2.8086 0.1633 C.2 1 noname -0.0091 16 N3 -7.2023 -0.5606 0.4222 N.2 1 noname -0.2421 17 C13 -6.7570 1.7559 0.2351 C.2 1 noname 0.0171 18 C14 -8.5273 -0.3085 0.4000 C.2 1 noname 0.0495 19 N4 -8.0986 1.9964 0.2352 N.2 1 noname -0.2344 20 N5 -9.2424 -1.4186 0.3534 N.3 1 noname -0.0894 21 C15 -9.0318 1.0102 0.3088 C.2 1 noname 0.0117 22 C16 -9.7083 -2.0133 1.5766 C.3 1 noname 0.0174 23 C17 -9.2122 -2.1084 -0.9078 C.3 1 noname 0.0174 24 C18 -9.7196 -3.5832 1.5368 C.3 1 noname 0.0112 25 C19 -8.4890 -3.4765 -0.7274 C.3 1 noname 0.0112 26 N6 -8.8204 -4.2172 0.5331 N.3 1 noname -0.3037 27 C20 -9.3253 -5.5477 0.1981 C.3 1 noname -0.0132 28 H1 3.9299 1.0776 -0.1347 H 1 noname 0.1278 29 H2 3.4083 2.7474 -0.1347 H 1 noname 0.1278 30 H3 -0.3712 -2.0601 0.2329 H 1 noname 0.0651 31 H4 -1.8622 2.8169 0.1662 H 1 noname 0.0652 32 H5 -2.8046 -1.4741 0.3192 H 1 noname 0.0630 33 H6 -4.6661 -1.0104 0.3373 H 1 noname 0.0652 34 H7 -3.7296 3.2620 0.1105 H 1 noname 0.0629 35 H8 -6.1410 3.8494 0.1110 H 1 noname 0.0646 36 H9 -10.0937 1.2557 0.2959 H 1 noname 0.0873 37 H10 -8.9733 -1.7076 2.3211 H 1 noname 0.0448 38 H11 -10.7421 -1.6782 1.6617 H 1 noname 0.0448 39 H12 -10.2552 -2.3051 -1.1557 H 1 noname 0.0448 40 H13 -8.6040 -1.4860 -1.5642 H 1 noname 0.0448 41 H14 -9.3291 -3.9186 2.4976 H 1 noname 0.0443 42 H15 -10.7216 -3.8763 1.2234 H 1 noname 0.0443 43 H16 -8.8490 -4.1202 -1.5299 H 1 noname 0.0443 44 H17 -7.4257 -3.2512 -0.6450 H 1 noname 0.0443 45 H18 -9.5344 -6.0986 1.1151 H 1 noname 0.0394 46 H19 -10.2411 -5.4525 -0.3853 H 1 noname 0.0394 47 H20 -8.5770 -6.0841 -0.3853 H 1 noname 0.0394 @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 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 25 1 29 24 26 1 30 25 26 1 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 12 33 1 38 13 34 1 39 15 35 1 40 21 36 1 41 22 37 1 42 22 38 1 43 23 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 27 45 1 50 27 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1