60635840
  -OEChem-04262405133D

 30 31  0     0  0  0  0  0  0999 V2000
    4.5065    1.4861    0.0871 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    0.2811   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    2.6207    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    1.0753    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353   -2.8027   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    2.1338    0.0268 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6190    2.7518    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -0.6105   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402    1.7490   -1.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    1.8367    0.0224 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4346    0.1084    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -0.8018    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.2993    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600   -1.1839    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -2.0940    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -2.2850    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831   -1.0661   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.5861   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -1.7124   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013    0.4973   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.6971   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.3032    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325   -1.3562    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   -2.9959    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    0.3602   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -3.2907    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576   -2.7810   -0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563   -0.8271   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    2.5792   -2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    1.5218   -1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 21 28  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
60635840

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.45
10 0.96
11 -0.01
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.05
18 0.71
19 -0.15
2 -0.28
20 0.22
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.42
3 -0.65
30 0.42
4 -0.65
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 -0.98

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
1 9 donor
5 2 17 19 20 21 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
039D3AC000000001

> <PUBCHEM_MMFF94_ENERGY>
31.0813

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.934

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18130236973770661494
10498660 4 18343869913250595120
10670039 82 18261967322769143412
11405975 8 18262234426183959467
11595378 159 16878213165388782524
12107183 9 18048308947047833986
12390115 104 18271260356413076609
12596602 18 16950843716848850753
12916748 109 18409172138218316755
13073987 5 18335419075554105835
13785724 45 17834391216676950826
14251764 38 18199753535743202145
14251764 75 18270411477597311889
14528608 73 18341894125283655430
14739800 52 18267847545287529360
14848178 96 18410569574230906049
15196674 1 18411136918204753539
15239154 128 18411419518199002230
17834072 32 18340770356002279769
17844677 252 18411708659872067619
17868525 174 18046053862048137330
17959699 21 18411419531379309946
20715895 44 18123183503225229625
21065198 57 18410292475947598531
21304253 335 18334299768600813260
21315763 129 18339920528066521530
21315764 268 18189893128482038893
21421861 104 17895460424850318682
21452121 103 18411412913304504042
23402655 69 18343861108562402430
23559900 14 18200310996839539626
245318 6 16954800979562348788
268830 7 18187634778526826255
2838139 119 18270674376597100636
335352 9 18339079290313853558
34797466 226 17560528411734227981
350125 39 18335701603572614244
3545911 37 18337956795672355146
4214541 1 18411136896909336571
474 4 17822575022672791934
5104073 3 18260547805564586467
543358 83 18411702046002116586
59755656 215 18413394224957718942
633830 44 18339074891808640415
77779 3 18410575072000268779
7808743 9 18338795727312721170
90127 26 18336558148025372962
960060 61 12679186041888344402
9981440 41 18335702775434756531

> <PUBCHEM_SHAPE_MULTIPOLES>
385.86
13.24
3.07
0.72
2.81
0.69
0.14
8.59
-0.02
0.38
-0.04
-0.68
0.21
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.504

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$