@MOLECULE 2,2,5-trimethyl-4-heptanone 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1011 -0.3611 0.6686 C.3 1 UNL11111111 -0.4397 2 C 2.7817 -0.6728 -0.0340 C.3 1 UNL11111111 -0.2441 3 C 1.7119 0.3915 0.2599 C.3 1 UNL11111111 -0.2034 4 H 1.7376 0.6434 1.3459 H 1 UNL11111111 0.1493 5 C 1.9373 1.6604 -0.5654 C.3 1 UNL11111111 -0.4365 6 C 0.3373 -0.1598 -0.1088 C.2 1 UNL11111111 0.4743 7 O 0.2219 -1.0060 -0.9572 O.2 1 UNL11111111 -0.4627 8 C -0.8164 0.4229 0.6641 C.3 1 UNL11111111 -0.4197 9 C -2.2210 0.0234 0.1550 C.3 1 UNL11111111 0.1615 10 C -2.4404 -1.4854 0.3229 C.3 1 UNL11111111 -0.4717 11 C -3.2624 0.7818 1.0021 C.3 1 UNL11111111 -0.4747 12 C -2.3905 0.4192 -1.3171 C.3 1 UNL11111111 -0.4727 13 H 4.5022 0.6118 0.3650 H 1 UNL11111111 0.1414 14 H 3.9848 -0.3448 1.7575 H 1 UNL11111111 0.1401 15 H 4.8606 -1.1151 0.4306 H 1 UNL11111111 0.1430 16 H 2.9339 -0.7586 -1.1282 H 1 UNL11111111 0.1515 17 H 2.4149 -1.6705 0.2808 H 1 UNL11111111 0.1453 18 H 1.2207 2.4482 -0.3107 H 1 UNL11111111 0.1409 19 H 2.9434 2.0635 -0.3971 H 1 UNL11111111 0.1527 20 H 1.8457 1.4596 -1.6410 H 1 UNL11111111 0.1565 21 H -0.7177 0.1166 1.7264 H 1 UNL11111111 0.1668 22 H -0.7324 1.5290 0.6644 H 1 UNL11111111 0.1646 23 H -2.3116 -1.8024 1.3611 H 1 UNL11111111 0.1389 24 H -3.4466 -1.7781 0.0067 H 1 UNL11111111 0.1438 25 H -1.7298 -2.0583 -0.2900 H 1 UNL11111111 0.1709 26 H -3.1544 1.8653 0.8976 H 1 UNL11111111 0.1415 27 H -4.2806 0.5251 0.6909 H 1 UNL11111111 0.1480 28 H -3.1748 0.5346 2.0639 H 1 UNL11111111 0.1419 29 H -1.7074 -0.1523 -1.9610 H 1 UNL11111111 0.1687 30 H -3.4070 0.2151 -1.6685 H 1 UNL11111111 0.1448 31 H -2.1881 1.4811 -1.4787 H 1 UNL11111111 0.1387 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 9 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 8 21 1 21 8 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1