445408
  -OEChem-06042102423D

 32 33  0     1  0  0  0  0  0999 V2000
   -1.4639    0.4996   -1.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -2.2788    1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -1.2732   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    3.1652   -0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -2.7099   -0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4702    0.2903    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.4775   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.2030   -0.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.9142    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9963   -0.3518    0.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8926   -0.6828   -0.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6636    0.8525   -0.3365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3795    2.1150    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    0.8059   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -1.5478   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    1.1323    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.0575    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    2.5206    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.3527    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -0.1223    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -1.5171   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    1.0522   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    1.9982    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.4044    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -2.5880    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.4089   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.5919    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495   -1.9581   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    3.9611    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    2.5493    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    3.2306    0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    2.8698   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
9
8
13
7
12
4
11
10
3
14
5
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.69
16 -0.12
17 0.62
18 0.14
2 -0.68
25 0.4
26 0.4
27 0.15
28 0.37
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 1 9 10 11 12 rings
6 7 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0006CBE000000001

> <PUBCHEM_MMFF94_ENERGY>
46.6027

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18335708290156439426
10608611 8 18411136909356427548
10967382 1 18123750026116421028
12251169 10 18260830431666085922
12403259 226 18342173418480094680
12403260 363 18339912792561428530
13140716 1 18193564582115964011
13294875 104 17467047675617027233
13380535 76 18409164398381151247
14026960 21 18266743678235814736
14648413 74 18268149764386410648
15219456 202 18339082592373239278
15309172 13 18270966859321984694
15375462 6 18339643454983019789
15442244 35 18124033421143784746
15775835 57 17845655987610541012
16945 1 18336562567699408783
17802600 8 18341889722995034800
18186145 218 17918281978121523000
19049666 15 18265059028632104667
19591789 44 16245486400298481701
200 152 18130777989046611391
20510252 161 18409450267568173057
20528008 55 18261107530113436787
21501502 16 18337393738228369111
21524375 3 18058730342000115798
2334 1 17906737251494325692
23402539 116 18409721898606545599
23558518 356 18262524684890568233
23559900 14 18339637850256530786
25 1 18122626050402263500
2748010 2 18195250146357810308
7364860 26 18270966717672577102
7832392 63 18054509110312321769
81228 2 18041575688737623345
8809292 202 18264213521607357090
9709674 26 18411705378337783382

> <PUBCHEM_SHAPE_MULTIPOLES>
325.25
6.21
2.85
0.85
2.27
0.93
0.06
1
0.57
-0.46
0.03
-0.32
-0.13
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.291

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
