@MOLECULE 174384 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 4.8306 3.5235 -0.5163 O.2 1 noname -0.2956 2 C1 5.3003 3.4683 0.6408 C.2 1 noname 0.1051 3 C2 4.5330 2.9518 1.6784 C.2 1 noname 0.0143 4 C3 6.6548 3.9462 0.9024 C.3 1 noname -0.0009 5 C4 5.0497 2.8788 3.0104 C.2 1 noname 0.0443 6 C5 3.2083 2.4794 1.4464 C.2 1 noname 0.0147 7 O2 6.3009 3.3318 3.2378 O.3 1 noname -0.2780 8 C6 4.3086 2.3504 4.1132 C.2 1 noname -0.0124 9 C7 2.4181 1.9437 2.5309 C.2 1 noname -0.0306 10 C8 2.9890 1.8774 3.8611 C.2 1 noname -0.0066 11 C9 1.0813 1.5280 2.2479 C.2 1 noname 0.0302 12 N1 0.7452 1.0815 0.9837 N.2 1 noname -0.2037 13 C10 0.0472 1.6200 3.2380 C.2 1 noname -0.0096 14 C11 -0.5119 0.7290 0.6051 C.2 1 noname 0.0514 15 C12 -1.2531 1.2458 2.9081 C.2 1 noname -0.0134 16 N2 -0.8132 0.3639 -0.6799 N.2 1 noname -0.2300 17 C13 -1.5317 0.7932 1.5920 C.2 1 noname -0.0111 18 C14 -2.0857 0.0228 -1.0602 C.2 1 noname 0.0954 19 C15 -2.8160 0.4224 1.1639 C.2 1 noname 0.0567 20 N3 -3.0330 0.0563 -0.1070 N.2 1 noname -0.2366 21 N4 -2.5388 -0.3192 -2.3077 N.3 1 noname -0.0528 22 N5 -3.9088 0.5160 1.8894 N.3 1 noname -0.0852 23 C16 -2.1255 0.4656 -3.4577 C.3 1 noname 0.0380 24 C17 -3.5716 -1.3482 -2.4359 C.3 1 noname 0.0299 25 C18 -4.3356 -0.5819 2.7024 C.3 1 noname 0.0365 26 C19 -4.6925 1.6753 1.6212 C.3 1 noname 0.0284 27 C20 -3.3292 0.8351 -4.3857 C.3 1 noname 0.0625 28 C21 -1.0859 -0.2676 -4.3210 C.3 1 noname -0.0468 29 C22 -4.8355 -0.7652 -3.1359 C.3 1 noname 0.0600 30 C23 -5.9025 -0.6846 2.7654 C.3 1 noname 0.0625 31 C24 -3.7781 -0.4155 4.1175 C.3 1 noname -0.0469 32 C25 -6.0572 1.1749 1.0380 C.3 1 noname 0.0599 33 O3 -4.6440 0.4999 -3.8441 O.3 1 noname -0.3783 34 O4 -6.6316 -0.0250 1.6718 O.3 1 noname -0.3783 35 H1 6.8182 4.0039 1.9786 H 1 noname 0.0313 36 H2 7.3749 3.2565 0.4620 H 1 noname 0.0313 37 H3 6.7826 4.9351 0.4620 H 1 noname 0.0313 38 H4 2.7986 2.5279 0.4374 H 1 noname 0.0638 39 H5 6.4542 3.3873 4.1838 H 1 noname 0.2182 40 H6 4.7362 2.3095 5.1150 H 1 noname 0.0650 41 H7 2.4139 1.4632 4.6892 H 1 noname 0.0630 42 H8 0.2510 1.9766 4.2477 H 1 noname 0.0645 43 H9 -2.0362 1.3059 3.6639 H 1 noname 0.0632 44 H10 -1.6874 1.3370 -2.9711 H 1 noname 0.0493 45 H11 -3.1474 -2.1050 -3.0957 H 1 noname 0.0459 46 H12 -3.8498 -1.6094 -1.4149 H 1 noname 0.0459 47 H13 -3.9004 -1.4492 2.2059 H 1 noname 0.0492 48 H14 -4.8733 2.1415 2.5898 H 1 noname 0.0459 49 H15 -4.1571 2.2219 0.8448 H 1 noname 0.0459 50 H16 -3.3426 1.9216 -4.4715 H 1 noname 0.0582 51 H17 -3.2417 0.2187 -5.2804 H 1 noname 0.0582 52 H18 -0.3686 -0.7735 -3.6747 H 1 noname 0.0247 53 H19 -1.5890 -1.0019 -4.9502 H 1 noname 0.0247 54 H20 -0.5631 0.4527 -4.9502 H 1 noname 0.0247 55 H21 -5.1114 -1.4700 -3.9203 H 1 noname 0.0580 56 H22 -5.5465 -0.5230 -2.3461 H 1 noname 0.0580 57 H23 -6.1525 -1.7394 2.6519 H 1 noname 0.0582 58 H24 -6.2167 -0.1429 3.6576 H 1 noname 0.0582 59 H25 -3.6048 -1.3976 4.5576 H 1 noname 0.0247 60 H26 -2.8382 0.1348 4.0754 H 1 noname 0.0247 61 H27 -4.4943 0.1348 4.7278 H 1 noname 0.0247 62 H28 -6.7877 1.9580 1.2411 H 1 noname 0.0580 63 H29 -5.8614 0.8651 0.0115 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 8 10 2 10 9 11 1 11 9 10 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 22 1 24 19 20 1 25 23 21 1 26 21 24 1 27 25 22 1 28 22 26 1 29 23 27 1 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 1 34 26 32 1 35 27 33 1 36 29 33 1 37 30 34 1 38 32 34 1 39 4 35 1 40 4 36 1 41 4 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 10 41 1 46 13 42 1 47 15 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @SUBSTRUCTURE 1 noname 1