13943
  -OEChem-10091907363D

 39 40  0     0  0  0  0  0  0999 V2000
    2.4971    0.0233    0.0505 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.2732    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.9388    1.4124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413   -0.9290   -1.3118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.6599    0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595   -0.2508   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716    1.8873    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    2.9716    0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    1.9208    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.3097    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -2.2703    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.5578   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -0.3424   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295    0.5469   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.0428   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -1.3329   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    0.9282   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -1.8229   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563    0.4381   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839   -0.9375   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.6272    2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -0.9486    3.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -0.0820    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -2.8787    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359   -2.8150    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   -2.2204    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -2.0873   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -0.8102   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -2.2997   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -1.0809   -3.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    0.5122   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0030   -2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    3.9259    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970    2.8728    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861   -2.0527   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    2.0052   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -2.8939   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959    1.1271   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002   -1.3190   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13943

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
5
13
3
11
8
4
9
2
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.35
10 0.27
11 0.27
12 0.27
13 0.27
14 0.46
15 0.05
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.7
20 -0.15
3 -0.81
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.81
5 0.45
6 -0.71
7 -0.57
8 -0.88
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 8 donor
4 5 7 8 9 cation
5 5 6 7 9 14 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000367700000001

> <PUBCHEM_MMFF94_ENERGY>
34.6696

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15864077606692985803
11578080 2 17460005467034944372
12553582 1 18335419037289257419
12596599 1 18272663350055812155
12616999 72 17095528395907558578
12707595 3 18411136935379166183
13296908 3 18273498970350102543
13533116 47 16200160876554079279
13675066 3 17561361782120185673
14252887 29 18201722876884589688
14289901 80 16128362792713189611
14863182 85 18187356598275640866
15342816 4 18334290989640336447
15375462 189 18186796976725915361
16752209 62 18264488378182116689
18186145 218 18259701220655878333
19078846 21 18336260159315861169
20281475 54 18260823766114082969
20369508 70 18334284397018459281
20600515 1 18341315730617262504
20645477 70 18268428104575046199
221490 88 18267314311959666127
2255824 54 18041560372404574661
23557571 272 18200302209399275312
23559900 14 18130791144188560477
239999 70 18339364166392465716
3004659 81 17676760973020498163
314173 41 18408889563756001197
5104073 3 18338796836342627577
5902787 121 18409440410449384545
6823239 73 18272093811501102578
7364860 26 18129382776941208544
9709674 26 18268433619323993407
9841814 1 18335695061594105001

> <PUBCHEM_SHAPE_MULTIPOLES>
379.68
8.92
2.27
1.74
8.69
0.74
-0.13
-3.51
1.36
-0.61
-0.26
-3.03
-0.75
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.737

> <PUBCHEM_SHAPE_VOLUME>
223.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$