@MOLECULE 91810612 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.1818 1.8824 0.7965 O.3 1 noname -0.2673 2 O2 1.6650 4.1502 1.0494 O.3 1 noname -0.2760 3 N1 -3.6266 -0.5026 3.5535 N.3 1 noname -0.3197 4 N2 -2.7228 -0.1919 -1.9164 N.1 1 noname -0.1920 5 C1 -0.7394 -0.6673 -0.4535 C.3 1 noname 0.0846 6 C2 0.2691 -1.5222 -1.2236 C.3 1 noname -0.0242 7 C3 -1.1969 -1.4208 0.7970 C.3 1 noname -0.0288 8 C4 -0.1114 0.5909 -0.0610 C.2 1 noname -0.0492 9 C5 -2.2054 -0.5660 1.5671 C.3 1 noname -0.0388 10 C6 0.7267 -0.7687 -2.4741 C.3 1 noname -0.0609 11 C7 -0.3890 -2.8407 -1.6349 C.3 1 noname -0.0609 12 C8 -2.6629 -1.3195 2.8176 C.3 1 noname -0.0050 13 C9 -1.8156 -0.4093 -1.2473 C.1 1 noname 0.0689 14 C10 1.2559 0.6384 0.1845 C.2 1 noname -0.0130 15 C11 -0.8809 1.7414 0.0673 C.2 1 noname -0.0540 16 C12 1.8538 1.8363 0.5582 C.2 1 noname 0.0261 17 C13 -0.2830 2.9393 0.4410 C.2 1 noname -0.0213 18 C14 1.0843 2.9868 0.6864 C.2 1 noname 0.0240 19 C15 -4.0638 -1.2227 4.7484 C.3 1 noname -0.0164 20 C16 3.8685 2.1900 -0.4077 C.3 1 noname 0.0424 21 H1 1.1305 -1.7286 -0.5883 H 1 noname 0.0316 22 H2 -1.6657 -2.3602 0.5040 H 1 noname 0.0287 23 H3 -0.3356 -1.6273 1.4323 H 1 noname 0.0287 24 H4 -3.0667 -0.3595 0.9318 H 1 noname 0.0280 25 H5 -1.7366 0.3734 1.8602 H 1 noname 0.0280 26 H6 0.3295 -3.4498 -2.1836 H 1 noname 0.0234 27 H7 1.4451 -1.3777 -3.0227 H 1 noname 0.0234 28 H8 -0.1347 -0.5622 -3.1094 H 1 noname 0.0234 29 H9 1.1955 0.1707 -2.1811 H 1 noname 0.0234 30 H10 -1.2503 -2.6343 -2.2702 H 1 noname 0.0234 31 H11 -0.7149 -3.3776 -0.7441 H 1 noname 0.0234 32 H12 -3.1318 -2.2589 2.5246 H 1 noname 0.0427 33 H13 -1.8016 -1.5260 3.4529 H 1 noname 0.0427 34 H14 1.8206 -0.2058 0.0904 H 1 noname 0.0654 35 H15 -1.8842 1.7066 -0.1128 H 1 noname 0.0627 36 H16 -0.8476 3.7835 0.5351 H 1 noname 0.0651 37 H17 -3.1870 0.3781 3.8283 H 1 noname 0.1218 38 H18 -4.7823 -0.6136 5.2971 H 1 noname 0.0391 39 H19 -4.5327 -2.1620 4.4554 H 1 noname 0.0391 40 H20 -3.2025 -1.4291 5.3837 H 1 noname 0.0391 41 H21 0.9855 4.8551 1.0922 H 1 noname 0.2183 42 H22 4.9407 2.2272 -0.2153 H 1 noname 0.0535 43 H23 3.5325 3.1575 -0.7806 H 1 noname 0.0535 44 H24 3.6593 1.4213 -1.1517 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 20 1 3 2 18 1 4 2 41 1 5 3 12 1 6 3 19 1 7 3 37 1 8 4 13 3 9 5 6 1 10 5 7 1 11 5 8 1 12 5 13 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 9 1 17 7 22 1 18 7 23 1 19 8 14 2 20 8 15 1 21 9 12 1 22 9 24 1 23 9 25 1 24 10 27 1 25 10 28 1 26 10 29 1 27 11 26 1 28 11 30 1 29 11 31 1 30 12 32 1 31 12 33 1 32 14 16 1 33 14 34 1 34 15 17 2 35 15 35 1 36 16 18 2 37 17 18 1 38 17 36 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 42 1 43 20 43 1 44 20 44 1 @SUBSTRUCTURE 1 noname 1