5365782
  -OEChem-05052419253D

 27 27  0     1  0  0  0  0  0999 V2000
   -4.8600    0.1082    0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480    0.5892    0.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    0.0415    0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7723    1.1381   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -1.3481    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.1212   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -0.2634    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.1045    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.3782    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    0.3807    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -0.4175    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -0.0762   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.2192    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    1.0037   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    2.1280   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -2.0653    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -1.7195   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562    1.7430   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    1.5841    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -2.3612    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    1.3463    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.4000    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822    0.4121    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -1.4536    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -0.0278   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900   -0.2737   -2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    0.9351    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.34
10 0.14
11 0.38
12 -0.3
2 -0.51
20 0.15
24 0.06
25 0.15
26 0.15
27 0.4
3 0.14
5 0.14
6 0.14
7 -0.12
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 anion
1 2 acceptor
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051E01600000001

> <PUBCHEM_MMFF94_ENERGY>
12.8829

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17894344501656579840
10219947 1 18260551116852073293
11062470 55 16845573127662327249
11132069 177 18412823603158731771
11401426 45 18413099576530243109
11543360 7 15841258337626821021
12032990 46 18411146852295375567
13380535 76 18408323289435044107
13760787 19 16805612498590221986
14325111 11 18411138051796382403
14911166 2 18410865364517932022
14993402 34 18261120681144918444
16945 1 18408324397493882174
17846911 113 18411693292499811448
18186145 218 17989211425467819408
19026448 4 16917351458510415183
19026448 5 16153710946232406947
193761 8 17688589364276615294
20279233 1 17989491840030797518
20645476 183 17459486600731090222
20645477 70 16486982765029731598
23235685 24 18408881841051336167
23402539 116 18201707475358654622
23402655 69 18339631241066753685
23559900 14 18271531974814304972
2748010 2 18049443935168219182
366044 4 18411980273413956107
4047638 21 17704074005779697218
4072396 5 18188755176632914291
449060 62 18410297977805492198
4990 188 17917718976074743047
528886 8 18410008849149561475
53655031 270 18335135362830277416
53812653 166 18342450461055817816
69090 78 17632571669192589831

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
7.25
1.21
0.88
4.1
0.17
-0.04
-0.94
0.45
0.08
-0.03
-0.96
-0.04
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.307

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$