@MOLECULE cis-vaccenic acid 54 53 0 0 0 SMALL USER_CHARGES @ATOM 1 O -6.0639 -0.1685 0.6761 O.3 1 UNL11111111 -0.5750 2 O -5.3328 -0.7834 -1.3344 O.2 1 UNL11111111 -0.5060 3 C 1.0189 -1.9858 0.5103 C.3 1 UNL11111111 -0.2761 4 C 2.2876 -1.8521 -0.3408 C.3 1 UNL11111111 -0.2743 5 C -0.2165 -1.5792 -0.3017 C.3 1 UNL11111111 -0.2728 6 C 3.5410 -2.0782 0.5139 C.3 1 UNL11111111 -0.2693 7 C -1.4825 -1.6595 0.5604 C.3 1 UNL11111111 -0.2677 8 C 4.8290 -1.9396 -0.3092 C.3 1 UNL11111111 -0.2611 9 C -2.6985 -1.1716 -0.2334 C.3 1 UNL11111111 -0.2624 10 C 5.0588 -0.5062 -0.8187 C.3 1 UNL11111111 -0.2758 11 C 1.9620 1.8739 0.4453 C.3 1 UNL11111111 -0.2696 12 C 0.7756 2.2757 -0.4387 C.3 1 UNL11111111 -0.2742 13 C 3.2822 1.9766 -0.3360 C.3 1 UNL11111111 -0.2751 14 C -0.5334 2.2293 0.3592 C.3 1 UNL11111111 -0.2743 15 C 5.1841 0.4534 0.3194 C.2 1 UNL11111111 -0.1568 16 C -3.9547 -1.1831 0.6421 C.3 1 UNL11111111 -0.3476 17 C 4.4166 1.5277 0.5263 C.2 1 UNL11111111 -0.1739 18 C -1.7223 2.6337 -0.5226 C.3 1 UNL11111111 -0.2509 19 C -3.0194 2.6545 0.2853 C.3 1 UNL11111111 -0.4423 20 C -5.1327 -0.7198 -0.1510 C.2 1 UNL11111111 0.6464 21 H 1.1022 -1.3538 1.4147 H 1 UNL11111111 0.1354 22 H 0.9138 -3.0237 0.8758 H 1 UNL11111111 0.1362 23 H 2.3266 -0.8452 -0.8010 H 1 UNL11111111 0.1439 24 H 2.2623 -2.5698 -1.1802 H 1 UNL11111111 0.1354 25 H -0.0874 -0.5500 -0.6914 H 1 UNL11111111 0.1434 26 H -0.3175 -2.2285 -1.1910 H 1 UNL11111111 0.1397 27 H 3.5038 -3.0815 0.9780 H 1 UNL11111111 0.1316 28 H 3.5581 -1.3537 1.3517 H 1 UNL11111111 0.1434 29 H -1.6396 -2.6985 0.9050 H 1 UNL11111111 0.1374 30 H -1.3543 -1.0510 1.4757 H 1 UNL11111111 0.1368 31 H 5.6925 -2.2563 0.3066 H 1 UNL11111111 0.1339 32 H 4.7999 -2.6344 -1.1696 H 1 UNL11111111 0.1342 33 H -2.5144 -0.1493 -0.6234 H 1 UNL11111111 0.1543 34 H -2.8533 -1.8033 -1.1316 H 1 UNL11111111 0.1577 35 H 5.9840 -0.4741 -1.4320 H 1 UNL11111111 0.1420 36 H 4.2417 -0.2220 -1.5112 H 1 UNL11111111 0.1450 37 H 2.0049 2.5148 1.3454 H 1 UNL11111111 0.1382 38 H 1.8282 0.8389 0.8162 H 1 UNL11111111 0.1446 39 H 0.7108 1.6049 -1.3155 H 1 UNL11111111 0.1346 40 H 0.9342 3.2920 -0.8458 H 1 UNL11111111 0.1383 41 H 3.2133 1.3855 -1.2705 H 1 UNL11111111 0.1414 42 H 3.4507 3.0233 -0.6636 H 1 UNL11111111 0.1450 43 H -0.4674 2.9010 1.2349 H 1 UNL11111111 0.1365 44 H -0.6940 1.2143 0.7696 H 1 UNL11111111 0.1391 45 H 5.9870 0.2061 1.0159 H 1 UNL11111111 0.1396 46 H -4.1550 -2.2062 1.0301 H 1 UNL11111111 0.1795 47 H -3.8154 -0.5515 1.5468 H 1 UNL11111111 0.1809 48 H 4.5869 2.1677 1.3938 H 1 UNL11111111 0.1405 49 H -1.8167 1.9365 -1.3767 H 1 UNL11111111 0.1338 50 H -1.5414 3.6306 -0.9678 H 1 UNL11111111 0.1349 51 H -2.9758 3.3911 1.0952 H 1 UNL11111111 0.1427 52 H -3.8768 2.9120 -0.3468 H 1 UNL11111111 0.1431 53 H -3.2275 1.6799 0.7406 H 1 UNL11111111 0.1411 54 H -6.8744 0.1476 0.2097 H 1 UNL11111111 0.3549 @BOND 1 36 10 1 2 35 10 1 3 49 18 1 4 2 20 2 5 39 12 1 6 41 13 1 7 26 5 1 8 24 4 1 9 32 8 1 10 34 9 1 11 50 18 1 12 40 12 1 13 10 8 1 14 10 15 1 15 23 4 1 16 25 5 1 17 42 13 1 18 33 9 1 19 18 19 1 20 18 14 1 21 12 14 1 22 12 11 1 23 52 19 1 24 4 3 1 25 4 6 1 26 13 11 1 27 13 17 1 28 8 31 1 29 8 6 1 30 5 3 1 31 5 7 1 32 9 7 1 33 9 16 1 34 20 16 1 35 20 1 1 36 54 1 1 37 19 53 1 38 19 51 1 39 15 17 2 40 15 45 1 41 14 44 1 42 14 43 1 43 11 38 1 44 11 37 1 45 3 22 1 46 3 21 1 47 6 27 1 48 6 28 1 49 17 48 1 50 7 29 1 51 7 30 1 52 16 46 1 53 16 47 1