12877824
  -OEChem-04252423283D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.9271    0.0677    2.0835 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -1.2084   -2.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    1.3627   -1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913   -0.9011   -1.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827   -2.1015   -0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203   -0.6526    1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -2.4054   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970   -0.9876   -0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -1.2937    0.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.4665    1.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3281    0.8374    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    0.3194   -0.3115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7584   -1.9421    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3787   -1.3802   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.3905    1.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    2.3602    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    0.1610   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -1.4329    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.6610    0.6555 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8776    0.7642    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -1.3562    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    1.0378   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    1.7427    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    2.3449   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    3.0498    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    3.3509   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -2.2507    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    0.9624   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -3.0333    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917   -0.6936    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    0.6724    2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    0.8647    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    2.7216    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    2.7088    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0049    2.8509    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.7177    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -0.6381    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    1.2799   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.2685   -1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    1.5190    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    2.5788   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    3.8330    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855   -1.0936    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    4.3684   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12877824

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.28
14 0.58
17 0.66
18 0.57
19 0.27
2 -0.57
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.65
36 0.37
38 0.5
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.5
44 0.15
5 -0.57
6 -0.65
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 19 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 11 15 16 hydrophobe
3 3 4 17 anion
3 6 7 21 anion
6 20 22 23 24 25 26 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00C4800000000009

> <PUBCHEM_MMFF94_ENERGY>
70.6449

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.337

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17241038808462554903
10498660 4 18194686105398806384
11545043 162 16732989704025265355
12166972 35 18201714038010816754
12507557 5 18409161112720516699
12616971 3 18272658922181478041
12633257 1 18335143072439037466
12788726 201 17702408189650571585
13583140 156 17894631422773498971
14251764 38 18262515884524431781
14468879 13 17896314903855934377
151778 21 18115882956454084444
15238133 3 18116730525358019780
15295992 7 17675920988812048699
1601671 61 18410579488022603970
17349148 13 18059573551159195186
192875 21 18272364261175328488
21033648 144 18336264651466569940
21033648 29 17313097558168471581
21033650 10 16199893690210707178
21304253 335 18131069303888199872
21475661 188 17895747397058315069
21860390 5 18341335509326711190
21864079 5 18268722777785927104
22749437 52 18410572932979916065
22907989 373 17559406948992844931
23557571 272 15554724486473781323
23559900 14 18340195341138103827
238 59 18199751508360343976
345986 75 17027375018011443514
4409770 3 15462719170159279927
474 4 18409444795299997699
5081480 168 18189921758854996652
508706 21 17896880959007640925
57724786 102 18041574588688536204
5895379 119 17988935431339208376
9971528 1 18342454799648403106
9981440 41 17691390237537483704

> <PUBCHEM_SHAPE_MULTIPOLES>
493.74
10.55
3.16
1.74
1.8
1.69
0.1
1.94
0.83
-3.34
0.32
1.62
0.15
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1044.449

> <PUBCHEM_SHAPE_VOLUME>
277.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$