168014
  -OEChem-05042421113D

 26 26  0     0  0  0  0  0  0999 V2000
    1.7349    0.7400    0.3956 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.5685   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -0.3115   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    1.9027   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    0.7374    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.4286    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -0.2450    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.8532   -1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -0.0693   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -0.4940    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.6043   -1.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.6383   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -1.9354   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -1.0042    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.5910    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.3722   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.0234    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    0.9359   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    0.2132   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -0.5969    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -2.0218   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -2.7935   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -1.9939   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -2.0159    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -1.1101    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7248   -0.4281    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168014

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.49
10 -0.15
11 -0.15
12 0.28
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.46
3 -0.36
4 -0.65
5 -0.65
6 -0.01
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002904E00000001

> <PUBCHEM_MMFF94_ENERGY>
26.5023

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.314

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 15841548608728079131
10465860 71 17167869663940035262
12032990 46 17894633694937298251
12186901 62 17313381180517937247
12251169 10 14405178461363410210
12932764 1 17095230436967665545
13581323 91 14764626404484721674
13675066 3 16988842756915644403
14252887 29 18261673778406679736
14911166 2 16877662379151599191
14993402 34 15285359522262445599
15375462 189 17346593041879490374
16945 1 15936686055882505661
17041 49 15913323611008102890
1813 80 17702683059768628260
18186145 218 17676758838669535365
19026448 4 18342166796067967481
19026448 5 17988927829352244885
19784866 240 18202011992666415174
20559304 39 16056608668031977272
20645477 70 18408886269294766510
20671657 53 18337961095424930260
20871999 31 17385727954450573822
22713019 99 18259989266410760667
231179 274 10665230354319782622
23403322 49 18191588549827109214
23557571 272 17315365970477710616
2748010 2 16590285348550752017
3286 77 18131631192325348177
42 15 17203330004852300751
4990 188 17967532376103956342
57096353 35 15791726416953726795
633830 44 18040705996525406325
7364860 26 17970072338501837228
8030462 33 16153419541254547168
90316 7 15410613649146938826

> <PUBCHEM_SHAPE_MULTIPOLES>
268.49
8.1
1.41
1.26
0.07
0.02
0.25
-4.73
-1.38
1.13
-0.26
0.19
0.11
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.927

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$