5314
  -OEChem-05122416353D

 50 49  0     0  0  0  0  0  0999 V2000
    2.9797   -0.4119   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    0.4108   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.6402   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.6434   -0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -0.1168    0.0701 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.6723    0.1191    0.0743 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3557   -0.8002    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3549    0.8011    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146   -1.1393    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667    0.8017    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    0.7394   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8939   -0.7492   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596   -0.7872    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8128    1.1431    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.2399   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -0.2401   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -0.4234   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.4191   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.4179   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -0.4207   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -1.4529   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -1.4376    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263    1.4451   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489    1.4471    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677   -0.6033    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7595   -1.7799   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -1.7289    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    1.6908    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    1.1165    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    0.2357    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0757   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    1.6157   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852    0.1202   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6968   -0.1388   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -1.6257   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -1.0849   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -0.2128    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8023   -1.1002    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438   -1.6782    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6709    1.7416    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623    1.7750   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7661    0.6080    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.8921    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    0.8468   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.8838    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -0.8559   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -1.0755   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.0527    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    1.0892    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    1.0300   -1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5314

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
9
3
5
7
18
22
19
23
16
4
13
20
24
15
12
10
2
17
11
21
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.5
11 0.5
12 0.5
13 0.5
14 0.5
15 0.28
16 0.28
17 0.06
18 0.06
19 0.66
2 -0.43
20 0.66
3 -0.57
4 -0.57
5 -1.01
6 -1.01
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000014C200000001

> <PUBCHEM_MMFF94_ENERGY>
56.4595

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 12324507719857880680
10299344 5 15647053763328408217
11315181 36 16559031610920922947
12091667 2 13039187005605317599
13533116 47 13758083948220187294
13885169 127 17822010891619149409
13914758 101 15339128917815367418
14170010 4 18342455963431624496
14251764 18 18410855468723371333
14251764 46 18410856555350103526
15183329 4 18410856559639789568
15716309 27 15140959560527159843
16120349 18 18340762741115519356
17093844 174 18343581842337903649
17834076 25 17561363980552571522
18006028 8 18344145890690382625
20281389 69 18408038507444181264
20621476 8 18409446964279262980
21095086 128 15140680284705554337
21267235 1 18333735710335105292
21315763 28 18060136523019781048
22224240 67 17560797736739354510
23402539 116 18060134350193577773
23521765 1 18341894086539083799
246663 6 15791734087590997458
28498 318 18336264557404485846
33532 11 17313380098566298906
33684 2 18410855447248547651
34797466 226 16845294956391472336
3545911 37 18413388734929237135
57583515 80 12391513092272453447
59755656 520 16950280741368537307
8209 1 18410855455843750516

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
27.56
1.2
0.93
0.02
0
0.06
0.02
1.5
0
0.01
0
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.97

> <PUBCHEM_SHAPE_VOLUME>
239.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$