@MOLECULE 151002 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 0.1634 -3.4874 -2.5155 O.3 1 noname -0.3783 2 C1 -0.8814 -2.5567 -2.1106 C.3 1 noname 0.0625 3 C2 0.3757 -4.6855 -1.7042 C.3 1 noname 0.0600 4 C3 -0.7757 -2.1663 -0.5999 C.3 1 noname 0.0380 5 C4 0.0252 -4.5459 -0.1902 C.3 1 noname 0.0299 6 N1 -0.0015 -3.1329 0.1755 N.3 1 noname -0.0549 7 C5 -2.1925 -1.9566 -0.0498 C.3 1 noname -0.0468 8 C6 0.8716 -2.6778 1.1314 C.2 1 noname 0.0825 9 N2 2.1479 -3.1530 1.0489 N.2 1 noname -0.2681 10 N3 0.6013 -1.7509 2.1082 N.2 1 noname -0.2600 11 C7 3.1855 -2.7885 1.8263 C.2 1 noname 0.0707 12 C8 1.5837 -1.3651 2.9569 C.2 1 noname 0.1125 13 N4 4.4065 -3.2568 1.4751 N.3 1 noname -0.0774 14 C9 2.8728 -1.8710 2.8373 C.2 1 noname -0.0237 15 N5 1.5458 -0.5012 3.9640 N.3 1 noname 0.0229 16 C10 4.9772 -4.4153 2.1365 C.3 1 noname 0.0366 17 C11 5.0070 -2.6609 0.3075 C.3 1 noname 0.0285 18 N6 3.6247 -1.3153 3.7665 N.2 1 noname -0.2205 19 C12 2.8133 -0.4846 4.4548 C.2 1 noname -0.0265 20 C13 5.5750 -5.4322 1.1041 C.3 1 noname 0.0625 21 C14 6.0919 -4.0060 3.1101 C.3 1 noname -0.0469 22 C15 5.2193 -3.7614 -0.7679 C.3 1 noname 0.0599 23 C16 3.2461 0.3034 5.5476 C.2 1 noname -0.0038 24 O2 5.3301 -5.1436 -0.3017 O.3 1 noname -0.3783 25 C17 4.6093 0.2660 6.0025 C.2 1 noname -0.0145 26 C18 2.3353 1.1676 6.2414 C.2 1 noname -0.0250 27 C19 5.0231 1.0517 7.0882 C.2 1 noname -0.0814 28 C20 5.7378 -0.4569 5.5567 C.2 1 noname -0.0316 29 C21 2.7645 1.9628 7.3441 C.2 1 noname -0.0407 30 N7 6.3403 0.8285 7.3054 N.3 1 noname -0.0765 31 C22 4.1160 1.9134 7.7805 C.2 1 noname -0.0371 32 C23 6.7827 -0.0746 6.3939 C.2 1 noname -0.1104 33 H1 -0.6947 -1.6558 -2.6951 H 1 noname 0.0582 34 H2 -1.8125 -3.1081 -2.2416 H 1 noname 0.0582 35 H3 -0.3182 -5.4156 -2.1208 H 1 noname 0.0580 36 H4 1.4502 -4.8597 -1.7627 H 1 noname 0.0580 37 H5 -0.1857 -1.2615 -0.4538 H 1 noname 0.0493 38 H6 -0.9941 -4.9049 -0.0476 H 1 noname 0.0459 39 H7 0.8421 -4.9822 0.3846 H 1 noname 0.0459 40 H8 -2.1635 -1.9609 1.0398 H 1 noname 0.0247 41 H9 -2.5799 -0.9995 -0.3992 H 1 noname 0.0247 42 H10 -2.8405 -2.7603 -0.3992 H 1 noname 0.0247 43 H11 0.7417 0.0207 4.2820 H 1 noname 0.1559 44 H12 4.1236 -4.8272 2.6749 H 1 noname 0.0492 45 H13 4.2703 -1.9530 -0.0722 H 1 noname 0.0459 46 H14 5.9867 -2.3078 0.6296 H 1 noname 0.0459 47 H15 6.6595 -5.3730 1.1961 H 1 noname 0.0582 48 H16 5.0653 -6.3819 1.2667 H 1 noname 0.0582 49 H17 5.7441 -4.1337 4.1352 H 1 noname 0.0247 50 H18 6.9683 -4.6323 2.9431 H 1 noname 0.0247 51 H19 6.3547 -2.9614 2.9431 H 1 noname 0.0247 52 H20 4.3195 -3.7656 -1.3831 H 1 noname 0.0580 53 H21 6.1895 -3.5616 -1.2228 H 1 noname 0.0580 54 H22 1.2940 1.2213 5.9237 H 1 noname 0.0630 55 H23 5.7917 -1.1674 4.7319 H 1 noname 0.0643 56 H24 2.0550 2.6124 7.8567 H 1 noname 0.0623 57 H25 6.8989 1.2627 8.0261 H 1 noname 0.1522 58 H26 4.4478 2.5200 8.6231 H 1 noname 0.0642 59 H27 7.8103 -0.4344 6.3426 H 1 noname 0.0789 @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 25 28 1 32 26 29 2 33 27 30 1 34 27 31 2 35 28 32 2 36 29 31 1 37 30 32 1 38 2 33 1 39 2 34 1 40 3 35 1 41 3 36 1 42 4 37 1 43 5 38 1 44 5 39 1 45 7 40 1 46 7 41 1 47 7 42 1 48 15 43 1 49 16 44 1 50 17 45 1 51 17 46 1 52 20 47 1 53 20 48 1 54 21 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 26 54 1 60 28 55 1 61 29 56 1 62 30 57 1 63 31 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1