53317853
  -OEChem-04262407413D

 43 45  0     0  0  0  0  0  0999 V2000
   -2.2859    1.0667    0.0023 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5929   -3.2289   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -3.5383    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075    0.9213    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.0790    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.1492    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    0.5276   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    1.8683    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    2.0805    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    0.8798    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    1.7009    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    2.9727   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    3.0495    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -0.4458    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2372   -1.3198    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -0.6287    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -2.7585    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.7925    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -0.3050    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    0.8995    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6236   -0.1139   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.5625    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302   -1.7900   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -1.4704   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    2.0907    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6368    1.1280    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    1.1026   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028    2.5957   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.3863   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    3.4021   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3117    3.8063   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3776    3.8897    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    3.4647    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    2.5128    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914   -0.7819    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -2.0897    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    1.3856    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -2.1485    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -2.8397   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -2.2438   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741    3.1117    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547    0.1092   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -4.2096   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53317853

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.14
14 -0.15
15 -0.09
16 0.1
17 0.81
18 0.12
19 0.69
2 -0.65
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.14
3 -0.57
35 0.15
36 0.37
37 0.15
38 0.37
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.27
43 0.5
5 -0.49
6 -0.55
7 0.3
8 -0.71
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 acceptor
3 2 3 17 anion
4 9 11 12 13 hydrophobe
5 1 10 14 15 16 rings
5 7 8 20 21 25 rings
6 18 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14

> <PUBCHEM_CONFORMER_ID>
032D90DD00000001

> <PUBCHEM_MMFF94_ENERGY>
66.5476

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.093

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113623369601135897
10050765 1 18410575042052113895
10411042 1 17978229693343031367
10595046 47 18336826502414888858
10835480 77 18341890797153616080
10906281 52 17703240507484022593
11101153 10 18120936367492729485
11227688 84 17331398083094300759
12107183 9 18192142690702477578
12616971 3 16588031225080534830
12788726 201 17416968326791362529
13073987 5 18334857246850905794
13167372 99 18411136905784146928
13785724 45 17835237845204795778
14790565 3 18051133597236569441
14933364 13 18410295800547178012
15131766 46 14637442695066281519
15183329 4 18271244928484835344
15196674 1 18410856573041851010
15400415 2 18410573976968192134
15778101 99 18411421704395462608
16087824 20 18410291420909800415
16126227 98 18341900658752092481
17844677 252 18339085998672480704
18608769 82 18410858789741004243
20281389 69 18187646847453499861
20511986 3 18334564733739061832
20691028 202 18269556048829352017
21033648 29 17917135191630432538
21236236 1 18411698807522909351
21315763 129 18337953510481199220
21859007 373 17534335652696364309
23559900 14 18272364270108206560
283562 15 18335979861677823523
300161 21 18410290294272322104
32027 91 17914351078034880094
34797466 226 17845945116625135884
350125 39 18411983594246180083
4073 2 18186806915607773146
4214541 1 18410856568256279814
497634 4 18334008432453225895
5104073 3 18259983769300839898
5283173 99 18410574006948184250
5969126 39 18199741617863278855
6327066 14 18262511473967240413
6328613 192 18413108333773952728

> <PUBCHEM_SHAPE_MULTIPOLES>
480.81
18.22
3.6
0.73
16.53
1.34
0.01
-9.68
-0.02
-5.17
-0.01
-0.65
-0.39
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1029.621

> <PUBCHEM_SHAPE_VOLUME>
269.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$