@MOLECULE 71587825 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7628 0.4510 -1.1476 O.3 1 noname -0.1957 2 O2 -0.1930 -1.5152 2.0548 O.2 1 noname -0.2918 3 N1 3.6543 0.9760 -0.3014 N.3 1 noname -0.1355 4 N2 6.3546 3.7470 -0.3474 N.3 1 noname -0.3056 5 C1 5.5815 1.7896 0.7538 C.3 1 noname -0.0101 6 C2 5.9421 1.4373 -0.6876 C.3 1 noname -0.0101 7 C3 4.0493 1.7483 0.8299 C.3 1 noname 0.0075 8 C4 4.7177 0.6621 -1.2068 C.3 1 noname 0.0075 9 C5 6.0933 3.1920 0.9829 C.3 1 noname 0.0023 10 C6 6.1495 2.7608 -1.4112 C.3 1 noname 0.0023 11 C7 2.3237 0.6938 -0.5066 C.2 1 noname -0.0264 12 C8 5.4826 4.8981 -0.5752 C.3 1 noname -0.0133 13 C9 1.5690 -0.1276 0.3929 C.2 1 noname -0.0147 14 C10 1.7000 1.3753 -1.5974 C.2 1 noname -0.0370 15 C11 0.1674 -0.1992 0.1887 C.2 1 noname 0.0152 16 C12 0.3172 1.2903 -1.8316 C.2 1 noname -0.0136 17 C13 -0.4221 0.4988 -0.9219 C.2 1 noname 0.0089 18 C14 -0.6743 -0.8923 1.0838 C.2 1 noname 0.0818 19 C15 -2.0630 -0.8711 0.8665 C.2 1 noname 0.0171 20 C16 -2.5955 -0.2007 -0.2994 C.2 1 noname 0.0411 21 C17 -2.9345 -1.4723 1.8152 C.2 1 noname -0.0098 22 C18 -3.9965 -0.1520 -0.5550 C.2 1 noname -0.0117 23 C19 -4.3356 -1.3962 1.5702 C.2 1 noname -0.0553 24 C20 -4.8535 -0.7548 0.4041 C.2 1 noname -0.0330 25 H1 5.9334 1.0288 1.4506 H 1 noname 0.0333 26 H2 6.8789 0.8820 -0.7334 H 1 noname 0.0333 27 H3 3.6535 2.7595 0.7356 H 1 noname 0.0438 28 H4 3.6510 1.3612 1.7677 H 1 noname 0.0438 29 H5 4.4608 1.0154 -2.2055 H 1 noname 0.0438 30 H6 4.8987 -0.4124 -1.1788 H 1 noname 0.0438 31 H7 5.3234 3.7834 1.4785 H 1 noname 0.0433 32 H8 7.0361 3.1025 1.5227 H 1 noname 0.0433 33 H9 5.2495 3.0132 -1.9720 H 1 noname 0.0433 34 H10 6.9578 2.7546 -2.1424 H 1 noname 0.0433 35 H11 5.6770 5.3110 -1.5651 H 1 noname 0.0394 36 H12 4.4410 4.5832 -0.5111 H 1 noname 0.0394 37 H13 5.6795 5.6583 0.1807 H 1 noname 0.0394 38 H14 2.0217 -0.6402 1.1497 H 1 noname 0.0648 39 H15 2.2750 1.9391 -2.2234 H 1 noname 0.0640 40 H16 -0.1280 1.7718 -2.6129 H 1 noname 0.0651 41 H17 -2.5689 -1.9423 2.6434 H 1 noname 0.0631 42 H18 -4.3685 0.2971 -1.3919 H 1 noname 0.0650 43 H19 -4.9829 -1.8087 2.2420 H 1 noname 0.0622 44 H20 -5.8625 -0.7289 0.2565 H 1 noname 0.0623 @BOND 1 1 17 1 2 1 20 1 3 2 18 2 4 3 7 1 5 3 8 1 6 3 11 1 7 4 9 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 7 1 12 5 9 1 13 5 25 1 14 6 8 1 15 6 10 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 29 1 20 8 30 1 21 9 31 1 22 9 32 1 23 10 33 1 24 10 34 1 25 11 13 2 26 11 14 1 27 12 35 1 28 12 36 1 29 12 37 1 30 13 15 1 31 13 38 1 32 14 16 2 33 14 39 1 34 15 17 2 35 15 18 1 36 16 17 1 37 16 40 1 38 18 19 1 39 19 20 1 40 19 21 2 41 20 22 2 42 21 23 1 43 21 41 1 44 22 24 1 45 22 42 1 46 23 24 2 47 23 43 1 48 24 44 1 @SUBSTRUCTURE 1 noname 1