@MOLECULE 50315736 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9471 -0.6294 1.5789 O.3 1 noname -0.3786 2 C1 -3.1350 -0.8966 0.7542 C.3 1 noname 0.0599 3 C2 -1.1854 -1.7010 2.2194 C.3 1 noname 0.0599 4 C3 -3.2083 -2.3518 0.1214 C.3 1 noname 0.0281 5 C4 -1.7781 -3.1312 2.0163 C.3 1 noname 0.0281 6 N1 -2.2395 -3.2655 0.6730 N.3 1 noname -0.0897 7 C5 -1.5592 -4.1342 -0.0930 C.2 1 noname 0.0409 8 N2 -0.3112 -3.7476 -0.5107 N.2 1 noname -0.2685 9 C6 -2.0219 -5.4375 -0.3796 C.2 1 noname -0.0409 10 C7 0.5373 -4.5739 -1.1842 C.2 1 noname 0.0635 11 C8 -1.1526 -6.2514 -1.0779 C.2 1 noname 0.0849 12 C9 -3.1822 -6.1612 -0.1282 C.2 1 noname -0.0305 13 N3 0.0843 -5.8301 -1.4554 N.2 1 noname -0.2587 14 C10 1.8038 -4.1558 -1.5757 C.2 1 noname -0.0152 15 N4 -1.7357 -7.4406 -1.2797 N.3 1 noname -0.0131 16 C11 -2.9613 -7.4063 -0.7149 C.2 1 noname -0.1075 17 C12 2.6423 -5.0269 -2.2614 C.2 1 noname -0.0092 18 C13 2.2319 -2.8665 -1.2814 C.2 1 noname -0.0201 19 C14 3.9088 -4.6087 -2.6529 C.2 1 noname -0.0304 20 C15 3.4984 -2.4483 -1.6728 C.2 1 noname -0.0452 21 C16 4.3368 -3.3194 -2.3586 C.2 1 noname -0.0316 22 C17 4.7894 -5.5237 -3.3732 C.3 1 noname 0.0683 23 O2 5.0388 -6.6695 -2.5723 O.3 1 noname -0.3915 24 H1 -3.9661 -0.8107 1.4542 H 1 noname 0.0580 25 H2 -3.0446 -0.1929 -0.0733 H 1 noname 0.0580 26 H3 -0.2185 -1.6838 1.7164 H 1 noname 0.0580 27 H4 -1.2495 -1.4792 3.2847 H 1 noname 0.0580 28 H5 -4.1691 -2.7861 0.3978 H 1 noname 0.0459 29 H6 -2.9285 -2.2716 -0.9290 H 1 noname 0.0459 30 H7 -0.9689 -3.8548 2.1146 H 1 noname 0.0459 31 H8 -2.6702 -3.2237 2.6358 H 1 noname 0.0459 32 H9 -4.0690 -5.8264 0.4099 H 1 noname 0.0644 33 H10 -1.3250 -8.2225 -1.7697 H 1 noname 0.1537 34 H11 -3.6572 -8.2451 -0.7301 H 1 noname 0.0789 35 H12 2.3066 -6.0379 -2.4922 H 1 noname 0.0634 36 H13 1.5744 -2.1834 -0.7436 H 1 noname 0.0630 37 H14 3.8340 -1.4373 -1.4420 H 1 noname 0.0622 38 H15 5.3300 -2.9915 -2.6656 H 1 noname 0.0626 39 H16 4.2438 -5.8754 -4.2488 H 1 noname 0.0614 40 H17 5.7488 -5.0207 -3.4946 H 1 noname 0.0614 41 H18 4.9864 -6.4288 -1.6444 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 16 1 21 17 19 1 22 18 20 2 23 19 21 2 24 19 22 1 25 20 21 1 26 22 23 1 27 2 24 1 28 2 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 12 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1