@MOLECULE 251609 66 71 1 SMALL USER_CHARGES @ATOM 1 S1 0.7730 -5.1000 3.3094 S 1 noname 0.0495 2 O1 1.5095 -6.1306 2.3331 O.2 1 noname -0.1896 3 O2 0.7471 -5.6933 4.7844 O.2 1 noname -0.1896 4 C1 1.8189 -3.5731 3.2769 C.3 1 noname 0.1278 5 C2 -0.8940 -4.7472 2.7290 C.3 1 noname 0.0469 6 C3 1.1809 -2.3846 2.6015 C.2 1 noname 0.0548 7 C4 3.1846 -3.8205 2.5422 C.3 1 noname -0.0016 8 C5 1.8653 -3.3530 4.8331 C.3 1 noname -0.0016 9 N1 1.3224 -1.1387 3.1489 N.2 1 noname -0.2364 10 C6 0.3658 -2.5031 1.4321 C.2 1 noname 0.0307 11 C7 4.2943 -4.3051 3.5065 C.3 1 noname 0.0488 12 C8 3.2439 -2.8239 5.3079 C.3 1 noname 0.0488 13 C9 0.6734 -0.0386 2.6955 C.2 1 noname 0.0812 14 O3 0.2104 -3.7430 0.8503 O.3 1 noname -0.2590 15 C10 -0.3709 -1.3620 0.9758 C.2 1 noname 0.0708 16 O4 4.4007 -3.5100 4.7322 O.3 1 noname -0.3811 17 N2 -0.1178 -0.2058 1.6372 N.2 1 noname -0.2221 18 N3 0.6422 1.2041 3.2803 N.3 1 noname -0.0092 19 C11 0.6500 -3.7679 -0.5158 C.3 1 noname 0.0552 20 N4 -1.3623 -1.3973 0.0031 N.3 1 noname -0.0775 21 C12 1.6106 1.7761 4.0275 C.2 1 noname 0.0069 22 C13 -0.3928 2.0902 3.2409 C.2 1 noname -0.0763 23 C14 -0.5149 -3.4051 -1.4691 C.3 1 noname -0.0107 24 C15 -1.6829 -2.5753 -0.8604 C.3 1 noname 0.0416 25 C16 -2.2029 -0.1991 -0.0964 C.3 1 noname 0.0285 26 N5 1.2425 3.0028 4.4530 N.2 1 noname -0.2445 27 N6 2.8029 1.2269 4.3195 N.3 1 noname -0.0922 28 C17 0.0080 3.2232 3.9833 C.2 1 noname 0.0046 29 C18 -1.6892 2.0262 2.6372 C.2 1 noname -0.0367 30 C19 -2.4489 -2.1708 -2.1575 C.3 1 noname 0.0628 31 C20 -2.3066 0.2397 -1.5758 C.3 1 noname 0.0599 32 C21 2.9329 1.1018 5.7179 C.3 1 noname -0.0089 33 C22 -0.8379 4.3581 4.1548 C.2 1 noname -0.0101 34 C23 -2.5516 3.1536 2.7962 C.2 1 noname -0.0473 35 O5 -2.0142 -0.8296 -2.5242 O.3 1 noname -0.3783 36 C24 -2.1274 4.2928 3.5397 C.2 1 noname -0.0437 37 H1 -1.5546 -4.6074 3.5846 H 1 noname 0.0426 38 H2 -0.8841 -3.8396 2.1255 H 1 noname 0.0426 39 H3 -1.2526 -5.5810 2.1255 H 1 noname 0.0426 40 H4 3.0153 -4.6417 1.8457 H 1 noname 0.0313 41 H5 3.5148 -2.8504 2.1710 H 1 noname 0.0313 42 H6 1.1484 -2.5624 5.0546 H 1 noname 0.0313 43 H7 1.7493 -4.3369 5.2877 H 1 noname 0.0313 44 H8 4.0073 -5.3007 3.8448 H 1 noname 0.0567 45 H9 5.2453 -4.1563 2.9951 H 1 noname 0.0567 46 H10 3.3282 -1.7992 4.9460 H 1 noname 0.0567 47 H11 3.3088 -3.0317 6.3759 H 1 noname 0.0567 48 H12 1.3995 -2.9799 -0.5889 H 1 noname 0.0572 49 H13 0.9282 -4.8042 -0.7073 H 1 noname 0.0572 50 H14 -0.0704 -2.7626 -2.2291 H 1 noname 0.0307 51 H15 -0.9572 -4.3599 -1.7534 H 1 noname 0.0307 52 H16 -2.2170 -3.1316 -0.0900 H 1 noname 0.0496 53 H17 -3.1973 -0.5057 0.2281 H 1 noname 0.0459 54 H18 -1.6703 0.5834 0.4441 H 1 noname 0.0459 55 H19 3.4772 0.9577 3.6174 H 1 noname 0.1306 56 H20 -2.0088 1.1486 2.0753 H 1 noname 0.0643 57 H21 -2.1221 -2.8249 -2.9659 H 1 noname 0.0583 58 H22 -3.5090 -2.0888 -1.9175 H 1 noname 0.0583 59 H23 -3.3499 0.4963 -1.7595 H 1 noname 0.0580 60 H24 -1.5253 0.9810 -1.7436 H 1 noname 0.0580 61 H25 2.9580 0.0459 5.9875 H 1 noname 0.0396 62 H26 3.8568 1.5814 6.0413 H 1 noname 0.0396 63 H27 2.0845 1.5814 6.2060 H 1 noname 0.0396 64 H28 -0.5161 5.2291 4.7256 H 1 noname 0.0645 65 H29 -3.5439 3.1444 2.3453 H 1 noname 0.0623 66 H30 -2.8082 5.1380 3.6408 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 1 23 18 22 1 24 19 23 1 25 24 20 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 2 30 22 29 1 31 23 24 1 32 24 30 1 33 25 31 1 34 26 28 1 35 27 32 1 36 28 33 1 37 29 34 2 38 30 35 1 39 31 35 1 40 33 36 2 41 34 36 1 42 5 37 1 43 5 38 1 44 5 39 1 45 7 40 1 46 7 41 1 47 8 42 1 48 8 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 12 47 1 53 19 48 1 54 19 49 1 55 23 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 27 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 34 65 1 71 36 66 1 @SUBSTRUCTURE 1 noname 1