@MOLECULE DB03949 63 65 1 SMALL USER_CHARGES @ATOM 1 S1 -2.1917 -0.1633 1.6147 S.3 1 noname -0.1668 2 C1 -2.1916 -0.9984 0.0201 C.3 1 noname 0.0698 3 C2 -2.9246 -2.2219 0.1228 C.2 1 noname 0.0277 4 C3 -0.7510 -1.3003 -0.3973 C.3 1 noname -0.0085 5 O1 -2.5356 -3.1551 0.9715 O.3 1 noname -0.2615 6 N1 -3.9538 -2.4115 -0.6054 N.2 1 noname -0.2183 7 C4 -0.0026 -0.0511 -0.5022 C.2 1 noname -0.0543 8 C5 -4.6586 -3.5880 -0.5067 C.3 1 noname 0.1202 9 C6 0.6698 0.4513 0.6058 C.2 1 noname -0.0568 10 C7 0.0374 0.6358 -1.7099 C.2 1 noname -0.0568 11 C8 -5.7607 -3.5614 -1.4175 C.2 1 noname 0.0346 12 C9 -5.1815 -3.7510 0.9219 C.3 1 noname 0.0026 13 C10 1.3822 1.6407 0.5060 C.2 1 noname -0.0604 14 C11 0.7499 1.8252 -1.8097 C.2 1 noname -0.0604 15 O2 -6.9952 -3.6706 -0.9632 O.3 1 noname -0.2581 16 N2 -5.5509 -3.4320 -2.6685 N.2 1 noname -0.2124 17 C12 -5.9298 -5.0002 1.0267 C.2 1 noname -0.0538 18 C13 1.4223 2.3276 -0.7017 C.2 1 noname -0.0616 19 C14 -6.6106 -3.4064 -3.5443 C.3 1 noname 0.1419 20 C15 -6.5043 -5.3667 2.2383 C.2 1 noname -0.0565 21 C16 -6.0678 -5.8231 -0.0850 C.2 1 noname -0.0565 22 C17 -7.3589 -4.6556 -3.4395 C.2 1 noname 0.1479 23 C18 -6.0877 -3.2434 -4.9729 C.3 1 noname 0.0045 24 C19 -7.2167 -6.5561 2.3380 C.2 1 noname -0.0604 25 C20 -6.7803 -7.0124 0.0148 C.2 1 noname -0.0604 26 O3 -8.5642 -4.6363 -3.1088 O.2 1 noname -0.2467 27 O4 -6.7491 -5.8316 -3.6997 O.3 1 noname -0.2117 28 C21 -5.3393 -1.9942 -5.0777 C.2 1 noname -0.0657 29 C22 -7.3547 -7.3789 1.2263 C.2 1 noname -0.0616 30 C23 -3.9990 -2.0157 -5.4454 C.2 1 noname -0.0473 31 C24 -5.9672 -0.7834 -4.8098 C.2 1 noname -0.0473 32 C25 -3.2866 -0.8263 -5.5452 C.2 1 noname -0.0312 33 C26 -5.2547 0.4060 -4.9096 C.2 1 noname -0.0312 34 C27 -3.9144 0.3845 -5.2773 C.2 1 noname -0.0019 35 O5 -3.2225 1.5396 -5.3742 O.3 1 noname -0.2861 36 H1 -2.1918 -1.0616 2.5818 H 1 noname 0.1029 37 H2 -2.6685 -0.5330 -0.8425 H 1 noname 0.0505 38 H3 -0.2846 -1.8621 0.4119 H 1 noname 0.0332 39 H4 -0.7805 -1.7174 -1.4039 H 1 noname 0.0332 40 H5 -2.6652 -2.8442 1.8705 H 1 noname 0.2195 41 H6 -3.9672 -4.3696 -0.8216 H 1 noname 0.0645 42 H7 0.6384 -0.0873 1.5529 H 1 noname 0.0625 43 H8 -0.4899 0.2419 -2.5787 H 1 noname 0.0625 44 H9 -4.3181 -3.8628 1.5777 H 1 noname 0.0342 45 H10 -5.9026 -2.9536 1.1015 H 1 noname 0.0342 46 H11 1.9095 2.0347 1.3748 H 1 noname 0.0622 47 H12 0.7813 2.3639 -2.7568 H 1 noname 0.0622 48 H13 -6.9842 -3.6697 -0.0033 H 1 noname 0.2196 49 H14 1.9810 3.2603 -0.7800 H 1 noname 0.0622 50 H15 -7.2332 -2.5765 -3.2099 H 1 noname 0.0665 51 H16 -6.3960 -4.7214 3.1100 H 1 noname 0.0625 52 H17 -5.6174 -5.5357 -1.0351 H 1 noname 0.0625 53 H18 -5.3665 -4.0408 -5.1525 H 1 noname 0.0343 54 H19 -6.9511 -3.1316 -5.6287 H 1 noname 0.0343 55 H20 -7.6672 -6.8434 3.2881 H 1 noname 0.0622 56 H21 -6.8885 -7.6577 -0.8570 H 1 noname 0.0622 57 H22 -6.5243 -6.2652 -2.8733 H 1 noname 0.2213 58 H23 -7.9134 -8.3116 1.3046 H 1 noname 0.0622 59 H24 -3.5067 -2.9652 -5.6556 H 1 noname 0.0626 60 H25 -7.0182 -0.7665 -4.5214 H 1 noname 0.0626 61 H26 -2.2355 -0.8432 -5.8336 H 1 noname 0.0650 62 H27 -5.7471 1.3555 -4.6995 H 1 noname 0.0650 63 H28 -3.0250 1.8692 -4.4944 H 1 noname 0.2181 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 8 6 1 8 7 9 2 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 14 2 14 11 15 1 15 11 16 2 16 12 17 1 17 13 18 2 18 14 18 1 19 19 16 1 20 17 20 2 21 17 21 1 22 19 22 1 23 19 23 1 24 20 24 1 25 21 25 2 26 22 26 2 27 22 27 1 28 23 28 1 29 24 29 2 30 25 29 1 31 28 30 2 32 28 31 1 33 30 32 1 34 31 33 2 35 32 34 2 36 33 34 1 37 34 35 1 38 1 36 1 39 2 37 1 40 4 38 1 41 4 39 1 42 5 40 1 43 8 41 1 44 9 42 1 45 10 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 14 47 1 50 15 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 27 57 1 60 29 58 1 61 30 59 1 62 31 60 1 63 32 61 1 64 33 62 1 65 35 63 1 @SUBSTRUCTURE 1 noname 1