5342
  -OEChem-03112018063D

 49 52  0     1  0  0  0  0  0999 V2000
    3.6146   -1.7371    0.6817 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0811   -3.1918   -0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.0967    3.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -1.2507    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -0.9025    0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862    0.1087    1.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -1.8970    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357   -2.2330    1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -2.1140    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -0.4428    2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.3347    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438   -0.8354   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.5003    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -1.7816   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.4416    1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    0.1760   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.9258   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -0.5339   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -1.7165   -2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    3.8008    1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9242    0.2409   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    3.2851   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231   -0.7054   -2.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1411    4.2225    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.7462   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   -0.8977   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    1.6766   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139    0.0329   -2.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    1.3200   -2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389   -2.5101    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614   -3.2844    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -2.1211    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.2781    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.4689   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.5578   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185    2.1762    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    0.8872    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    1.2400   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.4467   -3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    4.5322    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    1.0173   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    3.6130   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0101   -0.6557   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    5.2806   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    1.0492    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.8967   -2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    2.6794   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -0.2445   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    2.0447   -3.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5342

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
7
32
11
12
15
39
17
36
34
8
14
18
38
27
9
5
6
33
13
30
31
21
28
23
41
37
3
24
10
19
35
20
25
22
26
42
2
29
40
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 0.24
10 0.57
11 0.19
12 0.12
13 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.06
19 -0.15
2 -0.57
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
29 -0.15
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.5
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.18
6 -0.18
7 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 anion
5 5 6 7 9 10 rings
6 12 14 16 19 21 23 rings
6 13 15 17 20 22 24 rings
6 18 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000014DE00000001

> <PUBCHEM_MMFF94_ENERGY>
99.696

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18189911970788136550
10764073 3 13469595199847846555
11070050 100 11964782587777737605
11445158 3 16404547774169895211
11725454 13 14490469734187312555
12166972 35 17751054956798511402
12633257 1 8574712395059310606
12788726 201 18341050731182772965
13149001 5 18119802766946830259
14739800 52 13336667508430660439
14840074 17 18196391246808678273
14910302 57 17346319241719109774
14955137 171 18200887266008201099
15419009 47 17479752515971570934
15475509 8 17775287149808630029
15484559 13 15243654311661175870
15664445 248 18057305396205239304
16989378 47 17700108170897768295
17492 54 18334006229124407703
17809404 112 15936421065248831404
17974551 9 12902127451562966510
1813 80 17917702548289091655
192875 21 18041830728101138442
21033648 29 14923948929458326686
21095088 737 18261686938613742564
21285901 2 17417512688173733682
21315764 21 16732978717894697404
2132832 1 17899109664924275994
21864079 5 17970930881352954512
22907989 373 18335719225185210800
26353 1 18059010721459199696
3027735 51 18129112138272091439
3388396 114 18334019402264397956
5081480 168 18128253592038096731
508180 173 16011820994130566134

> <PUBCHEM_SHAPE_MULTIPOLES>
573.09
10.04
4.06
3.01
6.13
4.11
-0.14
-1.76
-9.71
-1.98
1.16
1.03
-0.49
-2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1233.958

> <PUBCHEM_SHAPE_VOLUME>
313.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$