5115
  -OEChem-05251306583D

 23 23  0     1  0  0  0  0  0999 V2000
    2.7761    0.2903    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -1.0310    0.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -1.4617    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.7560    0.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    0.0509   -1.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    0.3589   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.5385   -0.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0173    1.4705   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.9209   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    0.0224   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    1.3023    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -1.0892   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -0.1334    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -0.1537    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    1.6032   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    2.4740   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -1.7982   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    2.1811    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -2.1031   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    0.2561   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    0.5723   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -0.1921    2.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7224   -1.5698    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5115

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
3
2
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.09
11 -0.15
12 -0.15
13 0.66
14 0.63
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.14
7 0.47
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 13 anion
3 3 4 14 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000013FB00000001

> <PUBCHEM_MMFF94_ENERGY>
35.4306

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.789

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18186519920943660137
10857977 72 18343018904267324005
11132069 177 18343585131581284181
11543360 7 15575000645047575839
11769659 78 17313376855269546603
12032990 46 18412834598512503447
12119455 92 16845282813574401797
12251169 10 18130496526859830968
124424 183 18113613487324051005
12932764 1 17458059399929968821
13538477 17 18041566943889023966
13581323 91 18410568479409566082
13705890 14 14562532889991682280
13760787 19 17313114080749286627
13760787 5 17894636971854875047
14144814 61 18334579070255538725
14289901 80 15698280031852798487
16945 1 18411704283389778117
177051 138 18260264144475635330
18175812 5 17704071806640390733
18186145 218 14548749408010016869
18522853 295 18411707577534709534
19026448 4 16487263162006528165
19026448 5 17095245834652073765
19422 9 17894636980218072979
200 152 16008744689328724120
20279233 1 17561084700467699231
20281475 54 18259989305402764423
20559304 39 18260831497065914660
20645476 183 17678195964348579526
20645477 70 16008744710376390594
21501925 9 18269267023193574091
23380061 330 18343016722740312535
23402539 116 17988349408446608245
23402655 69 8501834501677212707
23463225 33 18333732398867684950
23559900 14 18202013109700615396
2748010 2 18051983523898228677
42 15 18410007706994254834
474 4 13757484787477166514
53655031 270 18334857173704014731
57812782 119 17274825744216634977
69090 78 17060049354923879631
7364860 26 18334580196107066060
77492 1 17749113278881457340

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
6.8
1.3
1.07
1.72
0.04
-0.03
-1.24
-1.15
0.55
0.02
-1.24
0.05
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.89

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$