@MOLECULE 57180994 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2737 -1.6514 -1.2213 O.3 1 noname -0.2557 2 O2 -3.2663 -4.1724 -0.3322 O.3 1 noname -0.3861 3 O3 -1.8110 -0.5917 -3.9469 O.3 1 noname -0.2666 4 O4 3.2477 -0.9871 -4.2604 O.3 1 noname -0.2190 5 O5 3.8066 -0.5451 -2.1238 O.2 1 noname -0.2596 6 N1 1.9717 -0.7011 1.6890 N.3 1 noname -0.3023 7 C1 -0.5536 -1.6329 0.5452 C.3 1 noname 0.0585 8 C2 0.3978 -2.6952 1.2221 C.3 1 noname 0.0052 9 C3 1.8581 -2.0895 1.1307 C.3 1 noname 0.0206 10 C4 -2.0017 -2.0973 0.1395 C.3 1 noname 0.1042 11 C5 -0.5299 -0.2669 1.3140 C.3 1 noname -0.0273 12 C6 -0.0540 -1.3867 -0.8059 C.2 1 noname 0.0017 13 C7 2.3640 -1.9505 -0.3435 C.3 1 noname 0.0284 14 C8 0.7466 0.0137 2.1535 C.3 1 noname -0.0008 15 C9 1.3094 -1.4221 -1.2428 C.2 1 noname 0.0000 16 C10 -2.2059 -3.6234 0.4379 C.3 1 noname 0.0998 17 C11 0.2097 -4.0212 0.6424 C.2 1 noname -0.0721 18 C12 -1.0919 -1.2258 -1.7361 C.2 1 noname 0.0490 19 C13 -1.0085 -4.4376 0.2683 C.2 1 noname -0.0652 20 C14 1.5991 -0.9627 -2.5537 C.2 1 noname -0.0099 21 C15 2.9779 -0.6831 2.7495 C.3 1 noname -0.0130 22 C16 -0.8111 -0.8150 -3.0677 C.2 1 noname 0.0355 23 C17 0.5460 -0.6449 -3.4521 C.2 1 noname 0.0271 24 C18 2.9207 -0.8229 -2.9609 C.2 1 noname 0.0829 25 C19 -2.1098 -1.7948 -4.6395 C.3 1 noname 0.0424 26 H1 0.1332 -2.7942 2.2828 H 1 noname 0.0372 27 H2 2.5470 -2.7229 1.6859 H 1 noname 0.0476 28 H3 -2.7702 -1.5599 0.7022 H 1 noname 0.0649 29 H4 -1.4090 -0.1951 1.9545 H 1 noname 0.0290 30 H5 -0.6213 0.5030 0.5478 H 1 noname 0.0290 31 H6 2.6973 -2.9227 -0.7065 H 1 noname 0.0332 32 H7 3.2654 -1.3414 -0.4115 H 1 noname 0.0332 33 H8 0.5561 -0.2329 3.1980 H 1 noname 0.0430 34 H9 0.9489 1.0834 2.2082 H 1 noname 0.0430 35 H10 -2.4951 -3.7082 1.4922 H 1 noname 0.0673 36 H11 0.9897 -4.6194 0.5242 H 1 noname 0.0577 37 H12 -1.0987 -5.3350 -0.1399 H 1 noname 0.0600 38 H13 3.0604 0.3253 3.1550 H 1 noname 0.0394 39 H14 2.6827 -1.3704 3.5422 H 1 noname 0.0394 40 H15 3.9409 -0.9907 2.3419 H 1 noname 0.0394 41 H16 0.7662 -0.2908 -4.3829 H 1 noname 0.0659 42 H17 -4.1002 -3.7028 -0.1215 H 1 noname 0.2110 43 H18 -2.9171 -1.6145 -5.3493 H 1 noname 0.0535 44 H19 -2.4178 -2.5584 -3.9252 H 1 noname 0.0535 45 H20 -1.2238 -2.1350 -5.1756 H 1 noname 0.0535 46 H21 4.0057 -0.4961 -4.6408 H 1 noname 0.2216 @BOND 1 1 10 1 2 1 18 1 3 16 2 1 4 2 42 1 5 3 22 1 6 3 25 1 7 4 24 1 8 4 46 1 9 5 24 2 10 6 9 1 11 6 14 1 12 6 21 1 13 7 8 1 14 7 10 1 15 7 11 1 16 7 12 1 17 8 9 1 18 8 17 1 19 8 26 1 20 9 13 1 21 9 27 1 22 10 16 1 23 10 28 1 24 11 14 1 25 11 29 1 26 11 30 1 27 12 15 2 28 12 18 1 29 13 15 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 20 1 35 16 19 1 36 16 35 1 37 17 19 2 38 17 36 1 39 18 22 2 40 19 37 1 41 20 23 2 42 20 24 1 43 21 38 1 44 21 39 1 45 21 40 1 46 22 23 1 47 23 41 1 48 25 43 1 49 25 44 1 50 25 45 1 @SUBSTRUCTURE 1 noname 1