@MOLECULE 72941838 63 66 1 SMALL USER_CHARGES @ATOM 1 S1 1.6063 -1.4307 0.1427 S.3 1 noname -0.1706 2 S2 -8.1161 1.1721 -0.1077 S.3 1 noname -0.1712 3 O1 -1.9120 -0.0768 -0.2761 O.3 1 noname -0.2125 4 O2 -4.6301 0.2811 -1.3390 O.3 1 noname -0.2155 5 O3 -2.0724 -5.6121 -1.0254 O.3 1 noname -0.3786 6 O4 -4.9641 6.0695 -0.1497 O.3 1 noname -0.3786 7 N1 -1.1809 2.5703 -1.3947 N.3 1 noname -0.3093 8 N2 -1.7237 -3.0034 -0.7618 N.3 1 noname -0.0596 9 N3 -5.1339 3.3348 -0.6998 N.3 1 noname -0.0596 10 N4 0.5622 -2.7037 -0.2595 N.2 1 noname -0.1644 11 N5 0.3917 -0.2495 0.2037 N.2 1 noname -0.1237 12 N6 -7.2104 2.5888 -0.0440 N.2 1 noname -0.1645 13 N7 -6.8576 0.2071 -0.7183 N.2 1 noname -0.1243 14 C1 -0.2247 3.5396 -1.9273 C.3 1 noname 0.0099 15 C2 -2.1579 0.3337 -1.6471 C.3 1 noname 0.1024 16 C3 -1.1490 1.3564 -2.2090 C.3 1 noname 0.0250 17 C4 -0.2581 4.8099 -1.0752 C.3 1 noname -0.0474 18 C5 -0.5978 3.8838 -3.3707 C.3 1 noname -0.0474 19 C6 1.1823 2.9396 -1.8935 C.3 1 noname -0.0474 20 C7 -3.5020 1.0600 -1.7419 C.3 1 noname 0.0833 21 C8 -2.6554 -3.5381 0.2185 C.3 1 noname 0.0283 22 C9 -1.7540 -3.3766 -2.1608 C.3 1 noname 0.0283 23 C10 -4.1274 3.6630 0.2997 C.3 1 noname 0.0283 24 C11 -5.3960 4.1722 -1.8446 C.3 1 noname 0.0283 25 C12 -0.6899 -2.2154 -0.3692 C.2 1 noname 0.1567 26 C13 -3.0390 -5.0194 -0.1098 C.3 1 noname 0.0599 27 C14 -1.8821 -4.9249 -2.3002 C.3 1 noname 0.0599 28 C15 -0.7743 -0.8312 -0.1259 C.2 1 noname 0.1674 29 C16 -3.9291 5.2177 0.4498 C.3 1 noname 0.0599 30 C17 -5.7044 5.5997 -1.3204 C.3 1 noname 0.0599 31 C18 -5.9782 2.3035 -0.5243 C.2 1 noname 0.1566 32 C19 -5.7544 0.9430 -0.8881 C.2 1 noname 0.1672 33 H1 -2.2002 -0.5261 -2.3154 H 1 noname 0.0647 34 H2 -1.4148 1.6016 -3.2373 H 1 noname 0.0456 35 H3 -0.1466 0.9290 -2.1849 H 1 noname 0.0456 36 H4 -0.9317 2.3404 -0.4306 H 1 noname 0.1228 37 H5 1.8951 3.6622 -2.2905 H 1 noname 0.0249 38 H6 0.4548 5.5326 -1.4722 H 1 noname 0.0249 39 H7 1.2060 2.0346 -2.5005 H 1 noname 0.0249 40 H8 1.4481 2.6944 -0.8652 H 1 noname 0.0249 41 H9 0.1151 4.6065 -3.7677 H 1 noname 0.0249 42 H10 -1.6002 4.3113 -3.3948 H 1 noname 0.0249 43 H11 -0.5740 2.9788 -3.9777 H 1 noname 0.0249 44 H12 -1.2604 5.2374 -1.0993 H 1 noname 0.0249 45 H13 0.0077 4.5647 -0.0469 H 1 noname 0.0249 46 H14 -3.6516 1.4159 -2.7612 H 1 noname 0.0600 47 H15 -3.4798 1.9411 -1.1005 H 1 noname 0.0600 48 H16 -3.5563 -2.9247 0.2359 H 1 noname 0.0459 49 H17 -2.1838 -3.4431 1.1967 H 1 noname 0.0459 50 H18 -2.6035 -2.8966 -2.6466 H 1 noname 0.0459 51 H19 -0.8924 -2.9752 -2.6943 H 1 noname 0.0459 52 H20 -4.4183 3.2394 1.2610 H 1 noname 0.0459 53 H21 -3.1707 3.2135 0.0339 H 1 noname 0.0459 54 H22 -6.2616 3.7887 -2.3848 H 1 noname 0.0459 55 H23 -4.4821 4.2493 -2.4335 H 1 noname 0.0459 56 H24 -4.0309 -5.0464 -0.5611 H 1 noname 0.0580 57 H25 -3.0989 -5.5945 0.8142 H 1 noname 0.0580 58 H26 -2.7101 -5.1623 -2.9681 H 1 noname 0.0580 59 H27 -0.9685 -5.3303 -2.7350 H 1 noname 0.0580 60 H28 -3.8171 5.4696 1.5043 H 1 noname 0.0580 61 H29 -3.0159 5.4451 -0.1003 H 1 noname 0.0580 62 H30 -6.7744 5.6959 -1.1364 H 1 noname 0.0580 63 H31 -5.5338 6.3040 -2.1346 H 1 noname 0.0580 @BOND 1 1 10 1 2 1 11 1 3 2 12 1 4 2 13 1 5 3 15 1 6 3 28 1 7 4 20 1 8 4 32 1 9 5 26 1 10 5 27 1 11 6 29 1 12 6 30 1 13 7 14 1 14 7 16 1 15 7 36 1 16 8 21 1 17 8 22 1 18 8 25 1 19 9 23 1 20 9 24 1 21 9 31 1 22 10 25 2 23 11 28 2 24 12 31 2 25 13 32 2 26 14 17 1 27 14 18 1 28 14 19 1 29 15 16 1 30 15 20 1 31 15 33 1 32 16 34 1 33 16 35 1 34 17 38 1 35 17 44 1 36 17 45 1 37 18 41 1 38 18 42 1 39 18 43 1 40 19 37 1 41 19 39 1 42 19 40 1 43 20 46 1 44 20 47 1 45 21 26 1 46 21 48 1 47 21 49 1 48 22 27 1 49 22 50 1 50 22 51 1 51 23 29 1 52 23 52 1 53 23 53 1 54 24 30 1 55 24 54 1 56 24 55 1 57 25 28 1 58 26 56 1 59 26 57 1 60 27 58 1 61 27 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 31 32 1 @SUBSTRUCTURE 1 noname 1