3140
  -OEChem-04192403263D

 20 21  0     0  0  0  0  0  0999 V2000
   -3.1263   -1.7770    1.1007 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.7769   -1.0992 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1271   -1.7762   -1.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.7762    1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644   -1.2931    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3644    1.2931   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.4357    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    1.4357   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -1.4755   -0.0006 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.4755    0.0014 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9756   -0.7565   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    0.7565   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.7149   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    0.7149   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -1.4580   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    1.4580   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -0.7524    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    0.7525   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -2.5429   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    2.5428   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  4   1  -1   2  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3140

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 0.84
11 0.44
12 0.44
13 0.2
14 0.2
15 -0.14
16 -0.14
17 0.78
18 0.78
19 0.15
2 -0.52
20 0.15
3 -0.52
4 -0.52
5 -0.57
6 -0.57
7 -0.66
8 -0.66
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
6 11 12 13 14 15 16 rings
6 7 8 11 12 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00000C4400000001

> <PUBCHEM_MMFF94_ENERGY>
50.5448

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.37

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410284783829684218
10608611 8 18410570695560248584
10967382 1 18194683670373401924
11132069 177 18338228276592269648
11578080 2 17201617069501068433
12730499 353 17465655690377438133
12932764 1 17531241704395547488
13140716 1 18410577240958201506
13296908 3 18343866615116384926
13380535 21 18338807727403821188
13380535 76 18268708316420077447
13583140 156 17023467439021358553
14144814 61 18408886260952498482
14325111 11 18410575093701581792
15196674 1 18410573990137410966
15219456 202 18412827984384017846
15442244 35 18338797819362694778
15536298 74 18342176670276700806
16945 1 18194401078562776024
18186145 218 18339647746098525172
19422 9 18408889546692124590
200 152 18130779109953960815
20510252 161 18343023327978066360
20525323 117 18412828005706100867
21267235 1 18410865360339496134
21501502 16 18410856564219599980
221490 88 18409454700137998026
2334 1 18410293644061937380
23402539 116 18267858561346074879
23463225 33 18408887347621435300
23559900 14 18270396076171232730
2748010 2 18411699889379647980
2871803 45 18335132141621058239
335352 9 18194682571067476918
5104073 3 18410290307568681576
633830 44 16805329860020219708
69090 78 18338515236289728905
7832392 63 18338235960051502192
8809292 202 18334862671330894290
9709674 26 18410859888767406446

> <PUBCHEM_SHAPE_MULTIPOLES>
315.29
7.08
2.22
0.79
3.73
0
0
0
0
-1.3
0
-0.7
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.49

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$