5394245
  -OEChem-05072404283D

 34 36  0     0  0  0  0  0  0999 V2000
    3.3843    1.4982    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    0.9660    0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -2.9026   -0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -3.3478   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.9056   -0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -3.0553   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.0934   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.1296    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150   -0.2378    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847   -2.3145   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    1.1939   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -0.6139    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -2.6023   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272    1.4630   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -0.5783   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    1.9759   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    0.1680    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    0.8632   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4626    2.2986   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380    1.6410   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    2.9265   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.7869    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    1.6152   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -1.5756    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822   -4.0647   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.2053   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    2.9773   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.2343    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    1.6768   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    2.8786    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    2.9906   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    1.3612   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.8404   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    3.4711    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5394245

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.28
10 0.69
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.11
16 -0.15
17 -0.15
18 0.09
19 0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.01
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 18 20 21 22 rings
6 5 6 8 9 10 13 rings
6 7 11 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00524F4500000001

> <PUBCHEM_MMFF94_ENERGY>
82.5347

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18335712623952878612
10411042 1 17546165203631502831
10493431 412 18338519767127090633
10498660 4 18265892647398048876
10608611 8 18263081007619781125
10670039 82 18046075014925704796
10871710 139 17906456876119108807
10967382 1 18410856520985090422
1100329 8 18338514136699532266
11370993 70 18410569621528352208
12107183 9 18264470924163442568
12173636 292 18267018556010779852
12390115 104 18125177158129338248
12403259 226 17828482466546525327
12403259 327 16081092601222758536
12730499 353 18410584967905255121
12788726 201 17614285893527807652
13140716 1 18409160035190238002
13583140 156 16806423877894187769
138480 1 18050286960097605982
13878862 14 18118667835003826789
13955234 65 18338237042446499891
13965767 371 18187910807928227656
14123255 52 18411418444536487885
14178342 30 18191579955312245498
14251764 75 18339938111304968345
14466204 15 17758952628086858354
14468879 13 18260837037399666809
14790565 3 18049452727341255685
14848178 96 18412545396900677001
15342168 16 18408605859855171365
17134986 127 18410860971061793710
17980427 23 17984105272521650906
1798214 55 18411419544116999244
18186145 218 18129676304049449160
18681886 176 18053654789941544611
18785283 64 18335986346265264499
19427546 62 18337673002199041319
20510252 161 17982457293253080274
21860390 5 17984703307519094958
23227448 37 18268711782537949701
23366157 5 18187362104186219954
23558518 356 18189051061135816754
23559900 14 18266737987325149787
283562 15 17978784937196345107
335352 9 18339080394009445022
350125 39 18336831870770464164
469060 322 17831879201731330403
474 4 18410575050509406761
49207404 50 18260841405307423481
495365 180 18341602677466801321
5048184 11 18338238270612266068
5104073 3 18262524689465156809
5939293 188 18122057603028262434
633830 44 18272652299331644021
7064713 232 18263921201786165252
7364860 26 18339360739135345918
7808743 9 17976261554201155988
84936 182 18272368633520880608
9709674 26 18335707092119390531
9981440 41 18265607861265421090
9999458 23 18190464861459074631

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
9
4.05
0.8
6.25
1.81
0.01
-8.33
0.41
-2.39
-0.24
-0.36
-0.34
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.554

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$