@MOLECULE 3-[(3e)-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-yn-1-yl]benzoic acid 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.8753 -1.2953 -0.3142 O.3 1 UNL1111111111 -0.5620 2 O -5.0458 -2.4900 -0.7159 O.2 1 UNL1111111111 -0.5006 3 C 4.1129 -1.2969 0.3654 C.3 1 UNL1111111111 0.1183 4 C 5.6199 -1.3708 0.0204 C.3 1 UNL1111111111 -0.2916 5 C 6.3122 -0.0290 0.2577 C.3 1 UNL1111111111 -0.2636 6 C 3.4775 -0.0417 -0.2040 C.2 1 UNL1111111111 -0.1273 7 C 5.7047 1.0246 -0.6726 C.3 1 UNL1111111111 -0.2868 8 C 4.2071 0.9867 -0.6780 C.2 1 UNL1111111111 0.0534 9 C 3.9195 -1.2764 1.8953 C.3 1 UNL1111111111 -0.4590 10 C 3.4531 -2.5644 -0.2105 C.3 1 UNL1111111111 -0.4668 11 C 2.0160 -0.0229 -0.1856 C.2 1 UNL1111111111 -0.0694 12 C 3.5997 2.2017 -1.3020 C.3 1 UNL1111111111 -0.4661 13 C 1.2815 1.0266 0.2297 C.2 1 UNL1111111111 -0.1861 14 C -0.1204 1.0166 0.2236 C.1 1 UNL1111111111 -0.0234 15 C -1.3361 1.0104 0.2260 C.1 1 UNL1111111111 -0.1367 16 C -2.7403 0.9948 0.2455 C.ar 1 UNL1111111111 0.0147 17 C -3.4309 -0.1787 -0.0811 C.ar 1 UNL1111111111 -0.0745 18 C -3.4523 2.1490 0.6042 C.ar 1 UNL1111111111 -0.0955 19 C -4.8260 -0.1846 -0.0445 C.ar 1 UNL1111111111 -0.1482 20 C -4.8434 2.1308 0.6346 C.ar 1 UNL1111111111 -0.1804 21 C -5.5348 0.9651 0.3096 C.ar 1 UNL1111111111 -0.0679 22 C -5.5217 -1.4319 -0.3907 C.2 1 UNL1111111111 0.6433 23 H 5.7415 -1.6671 -1.0369 H 1 UNL1111111111 0.1419 24 H 6.1042 -2.1637 0.6166 H 1 UNL1111111111 0.1375 25 H 7.4005 -0.1169 0.0840 H 1 UNL1111111111 0.1325 26 H 6.1986 0.2826 1.3117 H 1 UNL1111111111 0.1416 27 H 6.0742 0.8718 -1.7089 H 1 UNL1111111111 0.1510 28 H 6.0612 2.0329 -0.3738 H 1 UNL1111111111 0.1468 29 H 4.4079 -2.1304 2.3721 H 1 UNL1111111111 0.1438 30 H 4.3328 -0.3631 2.3324 H 1 UNL1111111111 0.1472 31 H 2.8533 -1.3079 2.1585 H 1 UNL1111111111 0.1507 32 H 3.4090 -2.5251 -1.3049 H 1 UNL1111111111 0.1485 33 H 4.0136 -3.4634 0.0677 H 1 UNL1111111111 0.1473 34 H 2.4325 -2.7011 0.1593 H 1 UNL1111111111 0.1494 35 H 1.5197 -0.9385 -0.5291 H 1 UNL1111111111 0.1595 36 H 4.2160 2.5887 -2.1273 H 1 UNL1111111111 0.1537 37 H 3.5006 3.0157 -0.5678 H 1 UNL1111111111 0.1589 38 H 2.6020 2.0139 -1.7197 H 1 UNL1111111111 0.1660 39 H 1.7491 1.9444 0.6045 H 1 UNL1111111111 0.1722 40 H -2.8816 -1.0847 -0.3598 H 1 UNL1111111111 0.1818 41 H -2.9091 3.0581 0.8599 H 1 UNL1111111111 0.1589 42 H -5.3926 3.0275 0.9142 H 1 UNL1111111111 0.1579 43 H -6.6272 0.9544 0.3327 H 1 UNL1111111111 0.1725 44 H -7.3599 -2.1257 -0.5462 H 1 UNL1111111111 0.3566 @BOND 1 1 22 1 2 1 44 1 3 2 22 2 4 3 4 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 7 1 12 5 25 1 13 5 26 1 14 6 8 2 15 6 11 1 16 7 8 1 17 7 27 1 18 7 28 1 19 8 12 1 20 9 29 1 21 9 30 1 22 9 31 1 23 10 32 1 24 10 33 1 25 10 34 1 26 11 13 2 27 11 35 1 28 12 36 1 29 12 37 1 30 12 38 1 31 13 14 1 32 13 39 1 33 14 15 3 34 15 16 1 35 16 17 ar 36 16 18 ar 37 17 19 ar 38 17 40 1 39 18 20 ar 40 18 41 1 41 19 21 ar 42 19 22 1 43 20 21 ar 44 20 42 1 45 21 43 1