@MOLECULE 50333031 29 31 1 SMALL USER_CHARGES @ATOM 1 N1 1.7664 1.1548 -0.1843 N.2 1 noname -0.3014 2 N2 1.2911 -0.0493 -0.3162 N.3 1 noname -0.0276 3 C1 0.8074 2.0530 0.1313 C.2 1 noname 0.0596 4 C2 -0.0231 -0.0156 -0.0706 C.2 1 noname -0.0524 5 C3 0.9567 3.3179 0.3482 C.1 1 noname 0.0136 6 C4 -0.3681 1.3265 0.1720 C.2 1 noname 0.0198 7 C5 -0.9771 -1.0668 -0.0124 C.2 1 noname -0.0338 8 C6 1.0948 4.4868 0.5486 C.1 1 noname -0.0274 9 C7 -1.7100 1.7298 0.4091 C.2 1 noname -0.0221 10 C8 -2.3333 -0.6764 0.2175 C.2 1 noname -0.0490 11 C9 1.2442 5.7517 0.7655 C.2 1 noname -0.0562 12 C10 -2.6924 0.6957 0.4170 C.2 1 noname -0.0506 13 C11 0.1316 6.5551 0.9864 C.2 1 noname -0.0408 14 C12 2.5175 6.3091 0.7779 C.2 1 noname -0.0408 15 C13 0.2923 7.9159 1.2197 C.2 1 noname -0.0636 16 C14 2.6782 7.6699 1.0112 C.2 1 noname -0.0636 17 C15 1.5656 8.4733 1.2321 C.2 1 noname -0.0376 18 N3 1.7205 9.7852 1.4571 N.3 1 noname -0.1567 19 H1 1.8405 -0.8599 -0.5634 H 1 noname 0.1755 20 H2 -0.6862 -2.1099 -0.1368 H 1 noname 0.0643 21 H3 -1.9714 2.7748 0.5756 H 1 noname 0.0630 22 H4 -3.1098 -1.4409 0.2411 H 1 noname 0.0623 23 H5 -3.7376 0.9592 0.5787 H 1 noname 0.0622 24 H6 -0.8669 6.1180 0.9767 H 1 noname 0.0636 25 H7 3.3899 5.6790 0.6047 H 1 noname 0.0636 26 H8 -0.5801 8.5459 1.3930 H 1 noname 0.0639 27 H9 3.6766 8.1070 1.0210 H 1 noname 0.0639 28 H10 2.6476 10.1770 1.5419 H 1 noname 0.1242 29 H11 0.9103 10.3822 1.5419 H 1 noname 0.1242 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 6 2 8 5 8 3 9 6 9 1 10 7 10 2 11 8 11 1 12 9 12 2 13 10 12 1 14 11 13 2 15 11 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 2 19 1 22 7 20 1 23 9 21 1 24 10 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 18 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1