21140929
  -OEChem-04232423023D

 27 28  0     1  0  0  0  0  0999 V2000
   -0.5086   -1.4326    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203    2.4217   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -1.8271   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -0.7724    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -0.6344   -1.2279 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.6106   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    0.2895   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -0.4051    0.0147 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.6772    0.9060    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.5758    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    1.3656    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446    0.7109    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.6654   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -0.8983    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    1.2062   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.0350    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    0.2753    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    0.2299   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.1008   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.4490    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    0.8948    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.8134   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    0.1323    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.0523   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -2.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302    0.6776   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -1.0782    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21140929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.03
11 -0.18
12 -0.15
13 -0.15
14 0.62
15 0.62
16 -0.03
17 -0.15
18 -0.15
19 0.69
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.37
27 0.4
3 -0.57
4 -0.54
5 -0.63
6 -0.49
7 -0.49
8 0.81
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 donor
1 7 donor
6 6 7 10 14 15 19 rings
6 9 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
014295C100000001

> <PUBCHEM_MMFF94_ENERGY>
63.4024

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.926

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18202279191330063464
11046707 91 18334855021941385897
11471102 20 15285359522679124916
11796584 16 18197499532896117734
12236239 1 17748545935171230396
12507560 40 18130216151263197704
13288520 33 18411702079797164100
13675066 3 17846493729909248476
13760787 5 16298390132819227760
13862211 1 18339641274126570719
14252887 29 16487263149327413204
14386348 63 17775570831638934054
15042514 8 18267588095104214879
15375358 24 17632291242604649924
16752209 62 18334285492477784483
17804303 29 18413388761031415393
17834072 33 18113058255184345620
1813 80 17168424857831606742
18186145 218 15502378954220882724
19422 9 17967818262049081236
200 152 16660361480606185637
20279233 1 17704075087868882276
20645477 70 14418402265988215392
21065201 7 18412257311831595720
21267235 1 18335991942924363619
22646028 28 18186518821442490914
23175994 123 17275387598869331608
23402539 116 18409725140800562525
23402655 69 14273445990092324207
23532345 12 18259706700575517548
23557571 272 18273222984046151461
23559900 14 18342172297552217840
23598291 2 17822019717460776540
26918003 58 16487259884920289291
296302 2 13110965327103900149
312423 11 18188224207222646389
4214541 1 18410573963692861160
465052 167 18118133682879737347
474 4 16952263259591486444
5104073 3 18412828014053553721
559249 180 18187920629985333043
573450 72 18333727987999672968
59755656 215 18411698760478937239
602551 16 18412543219430872434
69090 78 17489864981766989551
77492 1 17676206866256974441

> <PUBCHEM_SHAPE_MULTIPOLES>
346.72
10.38
1.67
1.04
3.77
0.15
0
-3.95
-0.02
-2.25
0.01
1.34
0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.899

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$