2798515
  -OEChem-05211300083D

 29 30  0     0  0  0  0  0  0999 V2000
    0.7808    2.3971    0.0765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998   -1.7810    1.1970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -0.8725   -0.6521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.5569   -0.7112 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.8488   -0.0929 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -2.2318   -1.1570 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -2.2797    1.0170 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.7038    3.5388 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2020    0.9355   -3.4848 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3263    1.9485    2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    2.1134   -2.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    1.1690    2.5088 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6592    1.3317   -2.4280 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0423    0.5254    0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -0.0784   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    1.6950    0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    1.2718    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -0.4675   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    0.7973    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    0.8764   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -0.0723    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.0068   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -1.3979   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.2609    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -0.5237   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -1.9219   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.4565    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -0.3225   -2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.5255    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 29  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  2  0  0  0  0
 16 24  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  4   8  -1   9  -1  12   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
2798515

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 -0.52
11 -0.52
12 0.91
13 0.91
14 0.3
15 -0.57
16 -0.71
17 0.1
18 -0.14
19 0.13
2 -0.34
20 0.13
21 -0.15
22 -0.15
23 1.16
24 0.57
25 0.01
26 1.2
27 0.15
28 0.15
29 0.27
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 14 donor
1 8 acceptor
1 8 anion
1 9 acceptor
1 9 anion
3 14 15 25 cation
3 15 16 24 cation
5 14 15 16 24 25 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002AB3B300000001

> <PUBCHEM_MMFF94_ENERGY>
73.5479

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 16806176595300463900
11578080 2 17199909402825663104
12363563 72 17603592919519787438
12539773 59 16117651053650681151
12553582 1 16845285064364215620
12596599 1 18057337089000842674
12617007 42 16951124113910018061
12788726 201 17346332508630286305
12824470 246 18343022176953100826
13544653 18 18409451414102901335
13583140 156 17916575574619774193
13911987 19 17900280872826921644
14787075 74 17414993853322006096
15163728 17 12541243391621307099
15375462 189 17632009866090498776
15415430 2 16733271148948013840
15475509 35 17768817812233181707
15475509 8 17676762090407847061
15664445 248 17023454356540237397
15848702 151 18041276673088225629
17357779 13 17676781919596748696
1813 80 17530686537033766757
21285901 2 17676479579442041807
21421861 104 17843433810566260771
21864079 5 9798247861007858714
22620623 9 17676759869234801181
22907989 373 15865221004038201002
229495 10 18058995298227235733
23557571 272 17604134991532058596
23598288 3 17489307425786238896
392239 28 17345173684137376370
394222 165 16483319406923908505
4072396 5 16702312252206551941
46194498 28 17242454065154558631
465052 167 16915668197098935815
484985 159 17834679292785598110
5262128 65 17168993442323223501
56616090 284 16515688827181450579
81228 2 17022904506152978132
90316 7 15984810524067398816

> <PUBCHEM_SHAPE_MULTIPOLES>
446.89
7.92
2.75
2.62
0.91
1.23
-0.1
7.64
0.1
1.8
0.09
-1.51
-1.7
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
962.454

> <PUBCHEM_SHAPE_VOLUME>
251.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$