@MOLECULE ethyl caprate 38 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.5942 0.4599 0.0006 O.3 1 UNL1 -0.4465 2 O -3.5683 -1.5350 -0.0131 O.2 1 UNL1 -0.5143 3 C 2.7809 0.4726 -0.0136 C.3 1 UNL1 -0.2754 4 C 1.5049 -0.3781 -0.0040 C.3 1 UNL1 -0.2690 5 C 4.0271 -0.4218 0.0069 C.3 1 UNL1 -0.2746 6 C 0.2535 0.5095 -0.0263 C.3 1 UNL1 -0.2701 7 C 5.3043 0.4274 -0.0007 C.3 1 UNL1 -0.2731 8 C -1.0113 -0.3552 0.0077 C.3 1 UNL1 -0.2536 9 C 6.5519 -0.4659 0.0248 C.3 1 UNL1 -0.2507 10 C -2.2647 0.5231 -0.0355 C.3 1 UNL1 -0.3519 11 C 7.8268 0.3775 0.0094 C.3 1 UNL1 -0.4398 12 C -3.4938 -0.3333 -0.0154 C.2 1 UNL1 0.6073 13 C -5.8637 -0.2106 0.0195 C.3 1 UNL1 0.0109 14 C -6.8800 0.9194 0.0362 C.3 1 UNL1 -0.4625 15 H 2.7975 1.1235 -0.9073 H 1 UNL1 0.1359 16 H 2.7904 1.1538 0.8576 H 1 UNL1 0.1359 17 H 1.4919 -1.0280 0.8909 H 1 UNL1 0.1390 18 H 1.4998 -1.0608 -0.8742 H 1 UNL1 0.1389 19 H 4.0197 -1.1020 -0.8651 H 1 UNL1 0.1372 20 H 4.0111 -1.0734 0.9004 H 1 UNL1 0.1372 21 H 0.2658 1.2031 0.8353 H 1 UNL1 0.1370 22 H 0.2583 1.1464 -0.9306 H 1 UNL1 0.1370 23 H 5.3117 1.1103 0.8691 H 1 UNL1 0.1363 24 H 5.3234 1.0769 -0.8952 H 1 UNL1 0.1363 25 H -1.0226 -0.9899 0.9162 H 1 UNL1 0.1525 26 H -1.0171 -1.0676 -0.8421 H 1 UNL1 0.1541 27 H 6.5429 -1.1531 -0.8422 H 1 UNL1 0.1339 28 H 6.5366 -1.1113 0.9236 H 1 UNL1 0.1339 29 H -2.2825 1.2309 0.8208 H 1 UNL1 0.1771 30 H -2.2685 1.1645 -0.9428 H 1 UNL1 0.1772 31 H 7.8853 0.9985 -0.8915 H 1 UNL1 0.1422 32 H 8.7213 -0.2545 0.0323 H 1 UNL1 0.1404 33 H 7.8744 1.0473 0.8752 H 1 UNL1 0.1422 34 H -5.9094 -0.8466 0.9210 H 1 UNL1 0.1335 35 H -5.9370 -0.8448 -0.8815 H 1 UNL1 0.1334 36 H -6.7479 1.5611 0.9171 H 1 UNL1 0.1590 37 H -6.7740 1.5642 -0.8463 H 1 UNL1 0.1591 38 H -7.9040 0.5298 0.0506 H 1 UNL1 0.1538 @BOND 1 30 10 1 2 22 6 1 3 15 3 1 4 24 7 1 5 31 11 1 6 35 13 1 7 18 4 1 8 19 5 1 9 37 14 1 10 27 9 1 11 26 8 1 12 10 12 1 13 10 8 1 14 10 29 1 15 6 4 1 16 6 8 1 17 6 21 1 18 12 2 2 19 12 1 1 20 3 4 1 21 3 5 1 22 3 16 1 23 4 17 1 24 7 5 1 25 7 9 1 26 7 23 1 27 1 13 1 28 5 20 1 29 8 25 1 30 11 9 1 31 11 32 1 32 11 33 1 33 13 14 1 34 13 34 1 35 9 28 1 36 14 38 1 37 14 36 1