@MOLECULE 50094473 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 5.4109 -6.2559 -2.0583 O.2 1 noname -0.2904 2 C1 4.3191 -6.2407 -2.6669 C.2 1 noname 0.0491 3 N1 3.2147 -6.7137 -2.0735 N.3 1 noname -0.0655 4 C2 4.2473 -5.7077 -4.0242 C.3 1 noname 0.0722 5 C3 1.9200 -6.6911 -2.8067 C.3 1 noname 0.0076 6 C4 3.2987 -7.2544 -0.6908 C.3 1 noname 0.0076 7 N2 4.6693 -4.3080 -4.0210 N.3 1 noname -0.3010 8 C5 0.6453 -6.6998 -1.9068 C.3 1 noname -0.0191 9 C6 2.1800 -8.2698 -0.3245 C.3 1 noname -0.0191 10 C7 4.5973 -3.7742 -5.3802 C.3 1 noname -0.0131 11 C8 3.7883 -3.5353 -3.1468 C.3 1 noname -0.0131 12 C9 0.7615 -7.6987 -0.6911 C.3 1 noname 0.0475 13 N3 0.2480 -7.1554 0.4895 N.3 1 noname -0.0070 14 N4 0.7776 -6.2078 1.1994 N.2 1 noname -0.2890 15 C10 -0.8545 -7.6516 1.0514 C.2 1 noname -0.0476 16 C11 0.0701 -6.0176 2.3079 C.2 1 noname 0.0354 17 C12 -0.9857 -6.9119 2.2213 C.2 1 noname 0.0229 18 C13 -2.1105 -6.9523 3.0377 C.2 1 noname 0.0138 19 N5 -3.3184 -6.8153 2.4197 N.2 1 noname -0.2157 20 C14 -2.0868 -6.9988 4.4533 C.2 1 noname 0.0154 21 C15 -4.5215 -6.6661 3.0466 C.2 1 noname 0.0614 22 N6 -3.2840 -6.8894 5.0941 N.2 1 noname -0.2440 23 N7 -5.6248 -6.4143 2.2783 N.3 1 noname 0.0559 24 C16 -4.4899 -6.7207 4.4641 C.2 1 noname 0.0652 25 N8 -5.7935 -6.8604 1.0608 N.2 1 noname -0.1926 26 C17 -6.7018 -5.6536 2.5768 C.2 1 noname -0.0066 27 N9 -5.6200 -6.6093 5.1753 N.3 1 noname -0.1030 28 N10 -6.9248 -6.4813 0.5372 N.2 1 noname -0.1476 29 C18 -7.5474 -5.7269 1.4439 C.2 1 noname 0.0505 30 C19 -7.0465 -4.8782 3.7172 C.2 1 noname -0.0184 31 C20 -8.8055 -5.0656 1.3956 C.2 1 noname 0.0023 32 C21 -8.3024 -4.2015 3.6855 C.2 1 noname -0.0444 33 C22 -9.1651 -4.3005 2.5501 C.2 1 noname -0.0413 34 H1 4.9797 -6.2563 -4.6164 H 1 noname 0.0527 35 H2 3.1957 -5.7191 -4.3110 H 1 noname 0.0527 36 H3 1.9196 -5.7369 -3.3336 H 1 noname 0.0436 37 H4 1.9070 -7.6245 -3.3696 H 1 noname 0.0436 38 H5 4.2387 -7.8055 -0.6640 H 1 noname 0.0436 39 H6 3.1558 -6.3887 -0.0441 H 1 noname 0.0436 40 H7 0.5783 -5.7008 -1.4759 H 1 noname 0.0299 41 H8 -0.1609 -7.0771 -2.5360 H 1 noname 0.0299 42 H9 2.3395 -9.1417 -0.9588 H 1 noname 0.0299 43 H10 2.2047 -8.3730 0.7603 H 1 noname 0.0299 44 H11 4.5596 -4.5983 -6.0926 H 1 noname 0.0394 45 H12 3.7006 -3.1632 -5.4836 H 1 noname 0.0394 46 H13 5.4781 -3.1632 -5.5777 H 1 noname 0.0394 47 H14 4.0314 -3.7485 -2.1058 H 1 noname 0.0394 48 H15 3.9252 -2.4716 -3.3413 H 1 noname 0.0394 49 H16 2.7515 -3.8098 -3.3413 H 1 noname 0.0394 50 H17 0.0974 -8.5167 -0.9702 H 1 noname 0.0527 51 H18 -1.4828 -8.4508 0.6581 H 1 noname 0.0816 52 H19 0.3001 -5.3016 3.0969 H 1 noname 0.0863 53 H20 -1.1718 -7.1155 5.0340 H 1 noname 0.0863 54 H21 -5.9601 -5.6968 5.4433 H 1 noname 0.1259 55 H22 -6.1318 -7.4377 5.4433 H 1 noname 0.1259 56 H23 -6.3790 -4.8058 4.5759 H 1 noname 0.0643 57 H24 -9.4563 -5.1408 0.5245 H 1 noname 0.0646 58 H25 -8.6073 -3.5997 4.5416 H 1 noname 0.0623 59 H26 -10.1222 -3.7790 2.5652 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 2 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 1 30 25 28 2 31 26 29 2 32 26 30 1 33 28 29 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 11 48 1 53 11 49 1 54 12 50 1 55 15 51 1 56 16 52 1 57 20 53 1 58 27 54 1 59 27 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1