3380
  -OEChem-04192418223D

 35 37  0     0  0  0  0  0  0999 V2000
   -3.4041    0.1925    1.5825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    4.4194   -0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -3.1393    0.2259 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8810   -3.6096    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    2.5665   -0.5410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    1.6064    0.9511 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -2.8034    0.4782 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5762    0.2391    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.1924   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    0.5404    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -1.0760    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    2.5733    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    0.7543   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    3.2717    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.4294   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -1.4707    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.5592   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    3.2904   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -0.5511    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -1.2017   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548   -1.4587    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283   -2.1094   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -2.2379   -1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.7824    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    2.1423    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642    3.3131    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    1.4355   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.8274   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    2.6534   -2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    3.6143   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    4.1824   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -1.1039   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -1.5583    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -2.7104   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975   -2.9433   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3380

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.28
11 -0.15
12 0.31
13 -0.15
14 0.57
15 0.09
16 0.13
17 -0.15
18 0.3
19 0.19
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.15
27 0.15
28 0.15
3 -0.52
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.52
5 -0.48
6 -0.7
7 0.91
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000D3400000002

> <PUBCHEM_MMFF94_ENERGY>
94.6262

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.691

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17977662340709599208
11578080 2 18058425682495036657
12553582 1 18411419492456169842
12730499 353 17758397761873888867
13004483 165 18193826055482731107
13009979 54 17988935469714462643
13140716 1 18269274560534157267
13533116 47 18195241346941408199
13583140 156 18262253217641487843
13681431 1 18261657255704103360
13911987 19 17970648483063770796
13965767 371 17771654285311141537
14787075 74 17914893382106402056
15375462 189 18342463689766462691
16728300 4 15442141840004059458
16945 1 18261673795491258916
19591789 44 17400651917853674578
20291156 8 18413106134755874286
21452121 199 18336808849803695754
21634736 98 17912367820486016807
22112679 90 17916599742231450129
2255824 54 18122902298361453453
23419403 2 17034375797075738208
23598291 2 18128553715446275885
23728640 28 17546434583911190914
238 59 17905042908560963187
257057 1 18340197505885614048
2748010 2 16249435167418415921
34934 24 18412546491969163737
352729 6 17475522672520893952
474 4 17834670878870695045
6442390 28 17183348855140602891
6992083 37 18125169229350184417
7097593 13 18341897415603332111
81228 2 17903332837246164856
90316 7 18271244898525195403
9981440 41 15542615882586915744

> <PUBCHEM_SHAPE_MULTIPOLES>
433.5
6.06
4.79
1.29
6.21
0.92
-0.2
2.09
-1.62
-5.43
0.95
0.5
-0.29
-1.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
955.787

> <PUBCHEM_SHAPE_VOLUME>
232.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$