@MOLECULE 151004 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.2643 -1.8398 -2.6602 O.3 1 noname -0.3783 2 C1 -1.0442 -1.4641 -2.1354 C.3 1 noname 0.0625 3 C2 1.0659 -2.8867 -2.0307 C.3 1 noname 0.0600 4 C3 -1.2319 -1.6228 -0.5948 C.3 1 noname 0.0380 5 C4 0.4709 -3.5131 -0.7359 C.3 1 noname 0.0299 6 N1 -0.1690 -2.4384 0.0103 N.3 1 noname -0.0549 7 C5 -1.4463 -0.1736 -0.0851 C.3 1 noname -0.0468 8 C6 0.3356 -2.1446 1.2454 C.2 1 noname 0.0824 9 N2 1.6570 -1.9166 1.2730 N.2 1 noname -0.2681 10 N3 -0.3851 -1.9249 2.3854 N.2 1 noname -0.2602 11 C7 2.3202 -1.5238 2.3739 C.2 1 noname 0.0706 12 C8 0.2457 -1.4820 3.5160 C.2 1 noname 0.1114 13 N4 3.6273 -1.5069 2.2272 N.3 1 noname -0.0774 14 C9 1.6136 -1.2751 3.5503 C.2 1 noname -0.0239 15 N5 -0.2249 -1.1603 4.7221 N.3 1 noname 0.0218 16 C10 4.2720 -0.2740 1.8138 C.3 1 noname 0.0366 17 C11 4.1693 -2.8497 2.1924 C.3 1 noname 0.0285 18 N6 1.9906 -0.8767 4.7728 N.2 1 noname -0.2215 19 C12 0.8406 -0.8007 5.4739 C.2 1 noname -0.0269 20 C13 5.5412 -0.6358 0.9982 C.3 1 noname 0.0625 21 C14 4.6735 0.5314 3.0512 C.3 1 noname -0.0469 22 C15 4.6527 -2.9696 0.7168 C.3 1 noname 0.0599 23 C16 0.7605 -0.4027 6.8033 C.2 1 noname -0.0098 24 O2 5.4881 -1.8708 0.2408 O.3 1 noname -0.3783 25 C17 1.9142 -0.0511 7.4942 C.2 1 noname -0.0010 26 C18 -0.4733 -0.3561 7.4417 C.2 1 noname -0.0311 27 C19 1.8341 0.3469 8.8236 C.2 1 noname 0.0133 28 C20 -0.5534 0.0419 8.7711 C.2 1 noname -0.0234 29 O3 2.9547 0.6884 9.4947 O.3 1 noname -0.2761 30 C21 0.6003 0.3935 9.4620 C.2 1 noname -0.0113 31 C22 -1.8494 0.0908 9.4417 C.3 1 noname 0.0684 32 C23 3.1937 2.0795 9.3399 C.3 1 noname 0.0423 33 O4 -2.1043 1.4162 9.8831 O.3 1 noname -0.3915 34 H1 -1.1197 -0.3985 -2.3522 H 1 noname 0.0582 35 H2 -1.7303 -2.1665 -2.6087 H 1 noname 0.0582 36 H3 1.0970 -3.6815 -2.7760 H 1 noname 0.0580 37 H4 1.9843 -2.3780 -1.7378 H 1 noname 0.0580 38 H5 -2.0551 -2.2521 -0.2565 H 1 noname 0.0493 39 H6 -0.3261 -4.1993 -1.0223 H 1 noname 0.0459 40 H7 1.2952 -3.8639 -0.1150 H 1 noname 0.0459 41 H8 -1.4471 -0.1681 1.0049 H 1 noname 0.0247 42 H9 -0.6408 0.4632 -0.4510 H 1 noname 0.0247 43 H10 -2.4016 0.2027 -0.4510 H 1 noname 0.0247 44 H11 -1.1931 -1.1841 5.0085 H 1 noname 0.1559 45 H12 3.5461 0.2845 1.2229 H 1 noname 0.0492 46 H13 5.0325 -2.8672 2.8577 H 1 noname 0.0459 47 H14 3.3399 -3.5374 2.3576 H 1 noname 0.0459 48 H15 5.6522 0.1347 0.2352 H 1 noname 0.0582 49 H16 6.3390 -0.8060 1.7210 H 1 noname 0.0582 50 H17 4.9357 -0.1511 3.8596 H 1 noname 0.0247 51 H18 5.5319 1.1595 2.8131 H 1 noname 0.0247 52 H19 3.8388 1.1595 3.3624 H 1 noname 0.0247 53 H20 5.3051 -3.8415 0.6696 H 1 noname 0.0580 54 H21 3.7627 -2.9203 0.0895 H 1 noname 0.0580 55 H22 2.8818 -0.0876 6.9936 H 1 noname 0.0657 56 H23 -1.3781 -0.6318 6.8999 H 1 noname 0.0633 57 H24 0.5375 0.7056 10.5045 H 1 noname 0.0653 58 H25 -2.6094 -0.1338 8.6933 H 1 noname 0.0614 59 H26 -1.7718 -0.5212 10.3403 H 1 noname 0.0614 60 H27 3.2738 2.5458 10.3219 H 1 noname 0.0535 61 H28 4.1225 2.2296 8.7896 H 1 noname 0.0535 62 H29 2.3683 2.5310 8.7896 H 1 noname 0.0535 63 H30 -2.1086 1.4386 10.8428 H 1 noname 0.2105 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 26 28 2 32 27 29 1 33 27 30 2 34 28 31 1 35 28 30 1 36 29 32 1 37 31 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 7 43 1 48 15 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 25 55 1 60 26 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 @SUBSTRUCTURE 1 noname 1