@MOLECULE 50315097 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7404 -3.3129 1.7785 O.2 1 noname -0.2544 2 C1 -7.6207 -4.5553 1.7107 C.2 1 noname 0.1203 3 N1 -8.7449 -5.3162 2.1091 N.3 1 noname -0.1231 4 N2 -6.3945 -5.0338 1.2508 N.3 1 noname -0.1234 5 C2 -9.8644 -4.6782 2.5549 C.2 1 noname -0.0014 6 C3 -5.4113 -4.1247 1.0412 C.2 1 noname -0.0025 7 C4 -10.9045 -5.6042 2.8699 C.2 1 noname -0.0005 8 C5 -10.0236 -3.2356 2.7044 C.2 1 noname -0.0005 9 C6 -5.2402 -2.8542 1.7330 C.2 1 noname -0.0216 10 C7 -4.5495 -4.5756 0.0036 C.2 1 noname -0.0216 11 C8 -12.1283 -5.0628 3.3437 C.2 1 noname 0.0047 12 C9 -11.2540 -2.7224 3.1784 C.2 1 noname 0.0047 13 C10 -4.1805 -2.0072 1.3640 C.2 1 noname -0.0110 14 C11 -3.4861 -3.7328 -0.3507 C.2 1 noname -0.0110 15 N3 -12.1923 -3.6877 3.4540 N.2 1 noname -0.2542 16 C12 -3.3123 -2.4621 0.3293 C.2 1 noname -0.0178 17 C13 -2.2178 -1.6228 -0.0254 C.2 1 noname 0.0803 18 N4 -1.3914 -2.0767 -0.9845 N.2 1 noname -0.2421 19 N5 -1.9285 -0.4001 0.5173 N.2 1 noname -0.2421 20 C14 -0.3102 -1.4096 -1.4287 C.2 1 noname 0.0972 21 C15 -0.8396 0.3156 0.0922 C.2 1 noname 0.0972 22 N6 -0.0419 -0.2221 -0.8635 N.2 1 noname -0.2291 23 N7 0.4593 -1.9161 -2.4252 N.3 1 noname -0.0519 24 N8 -0.4590 1.5438 0.5574 N.3 1 noname -0.0519 25 C16 1.8953 -2.0414 -2.2208 C.3 1 noname 0.0380 26 C17 -0.2258 -2.4649 -3.5760 C.3 1 noname 0.0299 27 C18 -0.2346 1.7226 1.9840 C.3 1 noname 0.0380 28 C19 -0.1226 2.5615 -0.4301 C.3 1 noname 0.0299 29 C20 2.4033 -3.4267 -2.7252 C.3 1 noname 0.0625 30 C21 2.7134 -0.9332 -2.9087 C.3 1 noname -0.0468 31 C22 0.0930 -3.9864 -3.6025 C.3 1 noname 0.0600 32 C23 0.9574 2.6915 2.2711 C.3 1 noname 0.0625 33 C24 -1.4997 2.2250 2.7012 C.3 1 noname -0.0468 34 C25 1.3941 2.8355 -0.2471 C.3 1 noname 0.0600 35 O2 1.3262 -4.3935 -2.9231 O.3 1 noname -0.3783 36 O3 1.8675 2.8690 1.1385 O.3 1 noname -0.3783 37 H1 -8.7482 -6.3257 2.0750 H 1 noname 0.1385 38 H2 -6.2228 -6.0133 1.0742 H 1 noname 0.1385 39 H3 -10.7700 -6.6796 2.7536 H 1 noname 0.0655 40 H4 -9.2211 -2.5393 2.4614 H 1 noname 0.0655 41 H5 -5.9094 -2.5352 2.5320 H 1 noname 0.0639 42 H6 -4.6983 -5.5304 -0.5007 H 1 noname 0.0639 43 H7 -12.9860 -5.6794 3.6127 H 1 noname 0.0839 44 H8 -11.4635 -1.6622 3.3206 H 1 noname 0.0839 45 H9 -4.0389 -1.0450 1.8560 H 1 noname 0.0630 46 H10 -2.8080 -4.0590 -1.1393 H 1 noname 0.0630 47 H11 1.9802 -1.9239 -1.1405 H 1 noname 0.0493 48 H12 -1.2913 -2.3380 -3.3845 H 1 noname 0.0459 49 H13 0.2298 -2.0008 -4.4507 H 1 noname 0.0459 50 H14 -0.0017 0.7104 2.3146 H 1 noname 0.0493 51 H15 -0.2779 2.1084 -1.4092 H 1 noname 0.0459 52 H16 -0.6739 3.4596 -0.1515 H 1 noname 0.0459 53 H17 2.8251 -3.2736 -3.7186 H 1 noname 0.0582 54 H18 3.0175 -3.8534 -1.9322 H 1 noname 0.0582 55 H19 3.1792 -0.3023 -2.1517 H 1 noname 0.0247 56 H20 3.4861 -1.3850 -3.5307 H 1 noname 0.0247 57 H21 2.0541 -0.3278 -3.5307 H 1 noname 0.0247 58 H22 -0.6984 -4.4795 -3.0380 H 1 noname 0.0580 59 H23 0.2633 -4.2500 -4.6463 H 1 noname 0.0580 60 H24 0.5316 3.6811 2.4373 H 1 noname 0.0582 61 H25 1.5694 2.2249 3.0430 H 1 noname 0.0582 62 H26 -1.3532 2.1669 3.7797 H 1 noname 0.0247 63 H27 -1.6925 3.2592 2.4159 H 1 noname 0.0247 64 H28 -2.3495 1.6050 2.4159 H 1 noname 0.0247 65 H29 1.9193 1.9895 -0.6905 H 1 noname 0.0580 66 H30 1.5753 3.8445 -0.6177 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 3 37 1 42 4 38 1 43 7 39 1 44 8 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 @SUBSTRUCTURE 1 noname 1