65058
  -OEChem-06042102353D

 30 32  0     1  0  0  0  0  0999 V2000
   -2.0956    0.2628   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312   -2.3882   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    2.3126   -0.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    1.3946    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.1266   -0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.6165   -0.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    1.8358    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -0.8530   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.5919   -0.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7509   -1.0859    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -1.1651    0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3881    0.0091   -0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8416    1.2792    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.3664   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    1.4731    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.6784    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.4707    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -1.7760   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.4195   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.3545    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -2.0402    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -1.1475    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -0.2257   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    1.6050    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109    1.1320    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    2.1366    0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9486   -2.3610   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -2.4023   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578    3.1107   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -2.8176   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65058

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
11
6
9
10
12
2
3
13
8
7
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.04
16 0.14
17 0.87
18 0.44
2 -0.68
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.06
4 -0.57
5 0.05
6 -0.53
7 -0.57
8 -0.66
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 donor
1 8 donor
3 5 7 15 cation
5 1 9 10 11 12 rings
5 5 7 14 15 16 rings
6 6 8 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000FE2200000001

> <PUBCHEM_MMFF94_ENERGY>
43.2021

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.055

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410291436633636409
1100329 8 16463892715724350417
11405975 8 18335137549227327906
11471102 20 18413385428157801740
11578080 2 16987125375946563921
116883 192 18055077558245745396
12500047 106 18409726249181342095
12507560 40 18411423912319772219
13296908 3 18411420613589989366
13675066 3 18201717383748103040
14965852 173 18410294735463801891
15196674 1 18411419518594758026
15219456 202 18409731767940114798
15375358 24 18410853248404744130
15442244 35 18269559325450704176
15653759 3 18333734641014576313
18186145 218 17967531233858991990
200 152 17988075707888405831
20279233 1 18335422382578371818
20281475 54 18334013895540849622
20645477 56 18335422357457408041
20645477 70 18060137592229339262
21065199 12 18410015459151676907
21421861 104 17679295274518776090
21452121 103 18272640265286798880
21501502 16 18262807375105633989
221490 88 18410582798925788290
23402539 116 17095513020188181708
23559900 14 18339640019711043290
296302 2 18411702092951130272
3312278 4 18341897393743146625
335352 9 18266741268664261982
34934 24 18411975836954981682
3545911 37 18413110558782906425
4214541 1 18410856551403328353
5104073 3 18411136935379264434
6438718 38 16271096882600526889
77779 3 18410294717819663622
8809292 202 18334299738325155587
9709674 26 18336552710612613346

> <PUBCHEM_SHAPE_MULTIPOLES>
327.03
8.48
2.15
0.76
0.74
0.01
0.05
0.73
0.03
-0.83
-0.03
-0.33
-0.05
0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.016

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
