6895051
  -OEChem-05132410353D

 45 48  0     0  0  0  0  0  0999 V2000
    1.1558    2.3651   -1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    3.2614    1.6712 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7947    2.4736    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    0.2101   -0.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -0.9149    0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    0.1401   -0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    2.4494    1.1584 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4892   -0.8862    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -2.0718    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.3678   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    0.2191    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -3.1034   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    1.3821   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -2.1418    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504    2.4800   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.2031    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -4.2123   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -3.0500   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -3.2507    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    2.4470   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -4.2859    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    1.3106    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    0.5394   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.5373   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179    1.4662    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.4150   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    1.4384   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -0.4427   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948    0.4840   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -1.3430    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    3.3741   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725   -0.6755    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -5.0276   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.9532   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.1981   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -2.9691   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -3.3080    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218    3.3074   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -5.1490    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7215    1.2863    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    0.7303    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -1.1521   -1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827    2.1424    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386   -1.1871   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    0.4615   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
6895051

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
10
2
9
6
7
8
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.09
11 0.18
12 -0.14
13 0.54
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.52
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 0.3
25 0.13
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.06
40 0.15
41 0.06
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.63
6 -0.51
7 0.91
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 6 acceptor
6 10 11 15 16 20 22 rings
6 23 25 26 27 28 29 rings
6 4 5 8 10 11 13 rings
6 9 12 14 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006935CB00000003

> <PUBCHEM_MMFF94_ENERGY>
118.9769

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.79

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 18129645474811615657
10090160 65 18409721846934965325
1100329 8 18191581054692244932
11049842 53 16124723198945985287
11421498 54 18130782318378914113
12160290 23 17826822487340724535
12236239 1 18342451543356428077
12553582 1 17328303546356831511
12788726 201 17614297979750473206
13140716 1 18264213504311748914
14787075 74 18343011229245253061
14790565 3 18408319986610559460
15131766 46 15069764092055693196
15664445 248 17695070998408477439
15775530 1 18195274232936262054
17138139 8 17910643748248279567
19319366 153 18340763759286135835
20028762 73 18270391677655359878
20197701 30 18334566966858389519
20511986 3 18128238018524228165
20600515 1 13984939559386918015
20739085 24 18115879494737064620
20775438 99 15823498227020840831
21033650 10 17773624700627940656
21796203 349 17256275660402034107
22182313 1 18125747766426310086
23419403 2 15551057795531462314
23559900 14 16913971366999532061
23569917 315 18409727365794874050
23598288 3 17977104888114142982
352729 6 18194131925768201111
38695281 34 18335410258239032527
4258327 124 17314798618552342820
4409770 3 18049443935221590311
474 4 18336546032048822057
513202 73 10158608415527648236
59755656 520 18334566980080999390
7097593 13 17836646319245503025
79837 15 18409455816217507146
9981440 41 18341896315690726162

> <PUBCHEM_SHAPE_MULTIPOLES>
559.27
10.17
4.98
1.48
2.53
4.86
-0.15
-10.5
0.55
-1.35
-1.24
-0.94
0.39
-0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1245.365

> <PUBCHEM_SHAPE_VOLUME>
296

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$