21771691
  -OEChem-04252411393D

 28 30  0     0  0  0  0  0  0999 V2000
    1.5687    2.5194    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -2.4750   -0.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    0.5665    0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    2.1820    0.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -0.9862    0.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -1.0598   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786    0.2393    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.4600   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.0942   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.3767    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.3341   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -1.7923   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.0936    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.1725    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -0.0761   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    1.1430   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    1.4478   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -0.6551    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    0.5370    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -3.1322   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -2.5990   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -0.3963   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    1.8548   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975    2.0592    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    3.1109    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    2.3923   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -1.3992    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208    0.7531    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21771691

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.47
11 0.47
12 -0.15
13 0.11
14 -0.14
15 0.31
16 -0.15
17 -0.15
18 0.16
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.4
26 0.15
27 0.15
28 0.15
3 -0.62
4 -0.9
5 -0.62
6 0.09
7 0.4
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
6 3 6 7 8 9 12 rings
6 5 15 16 17 18 19 rings
6 6 7 10 11 13 14 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>
3

> <PUBCHEM_CONFORMER_ID>
014C35AB00000001

> <PUBCHEM_MMFF94_ENERGY>
57.1274

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17907297655086937870
10608611 8 18335699417102107037
10967382 1 18411699894028017014
11471102 20 18412260614555925095
11615757 297 18202568367314744787
12236239 1 17489868224024088463
12403259 226 18335698300157513029
12403259 415 18187082811279288045
12507560 40 18334860511231181213
13081056 2 18408604734488849829
13134695 92 17631439108055267072
13140716 1 18051686935042665480
13675066 3 18259708904136248803
14178342 30 17980180196377648082
14341114 176 18336555953924396841
14790565 3 17975141147515345692
15196674 1 18410292501980412311
15219456 202 18407760326738619431
15442244 35 18268712701565836416
15536298 74 18413108350874187239
1601671 61 18335703862346091052
16945 1 18267297815180173182
18186145 218 18201447973112909231
200 152 18131626769363582103
20645477 70 18343302526601303350
21065198 57 18335985285793431659
21065199 12 18334298677863807459
21267235 1 18340495473737331278
21452121 103 18412254030967023178
221490 88 18408892827725814235
22854114 111 18410856568446034543
22854114 59 18410294718225806595
23227448 37 18341610477354329415
23402655 69 18273213109974431789
23557571 272 17240766112868178117
23558518 356 17828479511656673730
23559900 14 18338795589958611842
25 1 18410570708402660262
335352 9 18266458711181849366
34934 24 18342733061804570100
3545911 37 18410014351118699045
4214541 1 18409167680374222009
474 4 18410855490298557993
495365 180 17632003239388244058
5104073 3 18335141964733030275
633830 44 18410568449324008151
69090 78 18413105095663796111
7364860 26 18413108346938032998
77779 3 18409450271857702859
7832392 63 18341888649564349766
8272917 22 18271530809891931991
9709674 26 18335707173707938403

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
9.61
2.37
0.66
6.38
0.06
0.01
2.37
-0.42
-2.11
0.05
0.23
0
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.261

> <PUBCHEM_SHAPE_VOLUME>
189.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$