700999
  -OEChem-04232407573D

 28 29  0     0  0  0  0  0  0999 V2000
    0.8184   -2.9760   -0.2304 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.5330   -0.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -0.2488   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338   -0.5142    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.1512   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -1.5054   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.7189   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    1.2865   -0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    0.7093    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8888   -0.6034    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.2997   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    1.6800   -0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710    1.7279    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270   -0.2100    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376    1.5232    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115    0.9318   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -2.4530   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    0.4791   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591   -1.6670   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    1.8765   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    0.8943    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -1.4537    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390    0.1400   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    2.5694   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    2.6717    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -0.7827    1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9809    2.3141    0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    1.2404   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
700999

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
5
7
4
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.37
18 0.37
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.55
4 0.12
5 0.12
6 0.5
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
6 4 7 9 11 13 15 rings
6 5 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000AB24700000001

> <PUBCHEM_MMFF94_ENERGY>
70.0196

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18267871592350508866
10498660 4 18342740702145708057
12173636 292 18268425926768443678
12507557 5 17968095356322816669
12633257 1 17458334222250401186
12788726 201 17828758787690004170
13380535 76 18409449176372517339
13583140 156 17167863092903790571
14252887 29 11891329820948014496
14415576 193 18411139099773878862
14739800 52 18055337284009905344
14897335 6 18412825759448852023
15196674 1 18410855455849064265
15536298 74 18200594670527912359
17834072 32 18411142471439510504
18186145 218 17987817249224553478
20233049 118 18272647961456866520
20300324 65 18060698420700881469
20715895 44 17831005837565141653
212916 134 18200012032950659450
21524375 3 18409446994354908187
2255824 54 18194685860881387915
22950370 63 9007060188174418808
231179 274 17822004281237219598
23366157 5 18118689820202884051
23402539 116 18201430410981073716
235170 7 15626226805538504949
23557571 272 17417816183795612431
23559900 14 18129378190106047006
2838139 119 17460291293309196957
3091708 16 9120632008203906995
3268164 11 17775277283789041157
351380 180 18130783477635202136
474 4 18334294240883249659
4921388 177 15554437548688800909
5104073 3 18114741641957109392
6328613 192 18335427911330442852
633830 44 18413110541381543630
7364860 26 18127975195893963390
81539 233 18410291372056425686
9981440 41 18409728473864230043

> <PUBCHEM_SHAPE_MULTIPOLES>
323.16
9.69
2.34
0.83
0.61
1.34
0
-4.9
-0.19
-0.25
-0.21
-0.15
-0.12
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.154

> <PUBCHEM_SHAPE_VOLUME>
182.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$