@MOLECULE 60989215 45 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6945 1.8597 0.4319 O.2 1 noname -0.2956 2 O2 -3.3644 -3.4821 2.2024 O.3 1 noname -0.2186 3 O3 -4.6036 -2.7651 0.5095 O.2 1 noname -0.2555 4 N1 -1.8259 0.0835 -0.7305 N.3 1 noname -0.0721 5 C1 3.2153 0.9206 -0.3539 C.3 1 noname -0.0533 6 C2 4.5648 1.5691 -0.0961 C.3 1 noname -0.0533 7 C3 2.1598 1.8506 0.2463 C.3 1 noname -0.0528 8 C4 5.6941 0.6818 -0.6293 C.3 1 noname -0.0533 9 C5 0.8313 1.2238 -0.0629 C.3 1 noname -0.0450 10 C6 7.0401 1.3650 -0.3271 C.3 1 noname -0.0535 11 C7 -0.4187 1.9970 0.3320 C.3 1 noname 0.0214 12 C8 8.1983 0.4915 -0.8439 C.3 1 noname -0.0561 13 C9 -1.6701 1.2851 -0.0222 C.2 1 noname 0.0412 14 C10 -2.8951 -0.8230 -0.3806 C.3 1 noname 0.0148 15 C11 9.5368 1.1752 -0.5383 C.3 1 noname -0.0654 16 C12 -2.4423 -1.7402 0.7960 C.3 1 noname 0.0467 17 C13 -0.9403 -0.4567 -1.7582 C.3 1 noname -0.0057 18 C14 -3.5161 -2.6873 1.1328 C.2 1 noname 0.1354 19 H1 3.1140 0.7747 -1.4373 H 1 noname 0.0266 20 H2 3.2032 -0.0664 0.1006 H 1 noname 0.0266 21 H3 4.6108 2.5435 -0.5962 H 1 noname 0.0266 22 H4 4.6995 1.7159 0.9811 H 1 noname 0.0266 23 H5 2.2126 2.8124 -0.2374 H 1 noname 0.0267 24 H6 2.3028 1.9884 1.3051 H 1 noname 0.0267 25 H7 5.5862 0.5409 -1.7136 H 1 noname 0.0266 26 H8 5.6601 -0.3013 -0.1414 H 1 noname 0.0266 27 H9 0.8649 1.2017 -1.1661 H 1 noname 0.0271 28 H10 0.8145 0.2041 0.3715 H 1 noname 0.0271 29 H11 7.0606 2.3478 -0.8138 H 1 noname 0.0266 30 H12 7.1311 1.5114 0.7561 H 1 noname 0.0266 31 H13 -0.4105 2.9638 -0.1529 H 1 noname 0.0361 32 H14 -0.4078 2.1595 1.4047 H 1 noname 0.0361 33 H15 8.0899 0.3475 -1.9231 H 1 noname 0.0264 34 H16 8.1589 -0.4874 -0.3567 H 1 noname 0.0264 35 H17 -3.7889 -0.2687 -0.0778 H 1 noname 0.0441 36 H18 -3.2043 -1.4590 -1.2265 H 1 noname 0.0441 37 H19 10.3476 0.5521 -0.9060 H 1 noname 0.0230 38 H20 9.5767 2.1493 -1.0301 H 1 noname 0.0230 39 H21 9.6457 1.3127 0.5395 H 1 noname 0.0230 40 H22 -2.2287 -1.1334 1.6825 H 1 noname 0.0386 41 H23 -1.5168 -2.2840 0.5597 H 1 noname 0.0386 42 H24 -0.6101 0.3398 -2.4534 H 1 noname 0.0399 43 H25 -1.4631 -1.2329 -2.3170 H 1 noname 0.0399 44 H26 -0.0298 -0.8254 -1.2859 H 1 noname 0.0399 45 H27 -4.1421 -4.0203 2.4646 H 1 noname 0.2213 @BOND 1 1 13 2 2 2 18 1 3 2 45 1 4 3 18 2 5 4 13 1 6 4 14 1 7 4 17 1 8 5 6 1 9 5 7 1 10 5 19 1 11 5 20 1 12 6 8 1 13 6 21 1 14 6 22 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 10 1 19 8 25 1 20 8 26 1 21 9 11 1 22 9 27 1 23 9 28 1 24 10 12 1 25 10 29 1 26 10 30 1 27 11 13 1 28 11 31 1 29 11 32 1 30 12 15 1 31 12 33 1 32 12 34 1 33 14 16 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 15 39 1 39 16 18 1 40 16 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 17 44 1 @SUBSTRUCTURE 1 noname 1