@MOLECULE (3r,4s,5s,7r,9e,11r,12r)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl n,n-dimethyl-beta-alaninate 65 65 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0238 2.5913 -2.0838 O.2 1 UNL1111111111 -0.4579 2 C -2.8422 2.0729 -1.0090 C.2 1 UNL1111111111 0.4648 3 C -2.1897 2.8212 0.1459 C.3 1 UNL1111111111 -0.1896 4 C -1.8350 4.2397 -0.3028 C.3 1 UNL1111111111 -0.4346 5 C -0.9229 2.0766 0.6127 C.3 1 UNL1111111111 -0.2677 6 C -1.2003 1.0168 1.6951 C.3 1 UNL1111111111 -0.1202 7 C -1.7208 1.6836 2.9752 C.3 1 UNL1111111111 -0.4548 8 C 0.0797 0.2240 2.0446 C.3 1 UNL1111111111 0.1349 9 O 0.9254 0.3063 0.8930 O.3 1 UNL1111111111 -0.4604 10 C 2.2635 0.1466 1.0753 C.2 1 UNL1111111111 0.6155 11 O 2.7499 -0.0004 2.1666 O.2 1 UNL1111111111 -0.5177 12 C 2.9458 0.1835 -0.2507 C.3 1 UNL1111111111 -0.3560 13 C 4.4632 0.3650 -0.0566 C.3 1 UNL1111111111 -0.1006 14 N 5.0963 0.2672 -1.3935 N.3 1 UNL1111111111 -0.3874 15 C 5.1000 1.5755 -2.0817 C.3 1 UNL1111111111 -0.2820 16 C 6.4713 -0.2651 -1.2900 C.3 1 UNL1111111111 -0.2807 17 C -0.1127 -1.2804 2.3289 C.3 1 UNL1111111111 -0.2243 18 C -1.2193 -1.5679 3.3377 C.3 1 UNL1111111111 -0.4354 19 C -0.3717 -2.1153 1.0958 C.2 1 UNL1111111111 0.6169 20 O 0.1839 -3.1579 0.8508 O.2 1 UNL1111111111 -0.5324 21 O -1.3493 -1.6147 0.3097 O.3 1 UNL1111111111 -0.4313 22 C -1.6846 -2.3699 -0.8705 C.3 1 UNL1111111111 0.1334 23 C -0.5349 -2.3305 -1.8828 C.3 1 UNL1111111111 -0.3012 24 C 0.0714 -0.9501 -2.1124 C.3 1 UNL1111111111 -0.4366 25 C -3.0350 -1.7456 -1.3055 C.3 1 UNL1111111111 -0.1435 26 C -3.5999 -2.4883 -2.5181 C.3 1 UNL1111111111 -0.4441 27 C -2.8692 -0.2909 -1.6091 C.2 1 UNL1111111111 -0.0333 28 C -3.2081 0.6686 -0.7429 C.2 1 UNL1111111111 -0.3345 29 H -2.9300 2.8815 0.9804 H 1 UNL1111111111 0.1554 30 H -3.7014 0.4725 0.2041 H 1 UNL1111111111 0.1664 31 H -2.7190 4.7653 -0.6883 H 1 UNL1111111111 0.1557 32 H -1.4203 4.8331 0.5170 H 1 UNL1111111111 0.1393 33 H -1.1036 4.2275 -1.1213 H 1 UNL1111111111 0.1561 34 H -0.4370 1.6015 -0.2652 H 1 UNL1111111111 0.1602 35 H -0.1811 2.8032 0.9964 H 1 UNL1111111111 0.1502 36 H -1.9669 0.3019 1.3087 H 1 UNL1111111111 0.1656 37 H -2.7115 2.1261 2.8200 H 1 UNL1111111111 0.1464 38 H -1.8178 0.9709 3.8003 H 1 UNL1111111111 0.1447 39 H -1.0559 2.4887 3.3088 H 1 UNL1111111111 0.1483 40 H 0.6097 0.7000 2.9056 H 1 UNL1111111111 0.1499 41 H 0.8683 -1.6527 2.7553 H 1 UNL1111111111 0.1953 42 H 2.7525 -0.7668 -0.8051 H 1 UNL1111111111 0.2021 43 H 2.5248 0.9774 -0.9014 H 1 UNL1111111111 0.1820 44 H 4.6772 1.3195 0.4672 H 1 UNL1111111111 0.1255 45 H 4.8447 -0.4446 0.6073 H 1 UNL1111111111 0.1549 46 H 5.6951 2.3535 -1.5815 H 1 UNL1111111111 0.1181 47 H 5.4955 1.4390 -3.1020 H 1 UNL1111111111 0.1446 48 H 4.0641 1.9385 -2.1823 H 1 UNL1111111111 0.1458 49 H 6.4298 -1.2844 -0.8693 H 1 UNL1111111111 0.1499 50 H 6.9012 -0.3533 -2.3015 H 1 UNL1111111111 0.1445 51 H 7.1525 0.3422 -0.6766 H 1 UNL1111111111 0.1189 52 H -2.2060 -1.2606 2.9668 H 1 UNL1111111111 0.1594 53 H -1.2781 -2.6419 3.5664 H 1 UNL1111111111 0.1592 54 H -1.0371 -1.0487 4.2871 H 1 UNL1111111111 0.1558 55 H -1.8598 -3.4259 -0.5496 H 1 UNL1111111111 0.1327 56 H 0.2645 -3.0171 -1.5194 H 1 UNL1111111111 0.1675 57 H -0.8772 -2.7629 -2.8422 H 1 UNL1111111111 0.1435 58 H -3.7444 -1.8748 -0.4448 H 1 UNL1111111111 0.1539 59 H 1.1001 -1.0286 -2.4849 H 1 UNL1111111111 0.1453 60 H -0.4913 -0.3649 -2.8467 H 1 UNL1111111111 0.1412 61 H 0.0999 -0.3681 -1.1795 H 1 UNL1111111111 0.1666 62 H -3.7156 -3.5595 -2.3193 H 1 UNL1111111111 0.1476 63 H -4.5893 -2.0960 -2.7880 H 1 UNL1111111111 0.1549 64 H -2.9597 -2.3807 -3.4020 H 1 UNL1111111111 0.1526 65 H -2.4220 -0.0550 -2.5787 H 1 UNL1111111111 0.1604 @BOND 1 1 2 2 2 2 3 1 3 2 28 1 4 3 4 1 5 3 5 1 6 3 29 1 7 4 31 1 8 4 32 1 9 4 33 1 10 5 6 1 11 5 34 1 12 5 35 1 13 6 7 1 14 6 8 1 15 6 36 1 16 7 37 1 17 7 38 1 18 7 39 1 19 8 9 1 20 8 17 1 21 8 40 1 22 9 10 1 23 10 11 2 24 10 12 1 25 12 13 1 26 12 42 1 27 12 43 1 28 13 14 1 29 13 44 1 30 13 45 1 31 14 15 1 32 14 16 1 33 15 46 1 34 15 47 1 35 15 48 1 36 16 49 1 37 16 50 1 38 16 51 1 39 17 18 1 40 17 19 1 41 17 41 1 42 18 52 1 43 18 53 1 44 18 54 1 45 19 20 2 46 19 21 1 47 21 22 1 48 22 23 1 49 22 25 1 50 22 55 1 51 23 24 1 52 23 56 1 53 23 57 1 54 24 59 1 55 24 60 1 56 24 61 1 57 25 26 1 58 25 27 1 59 25 58 1 60 26 62 1 61 26 63 1 62 26 64 1 63 27 28 2 64 27 65 1 65 28 30 1