69303405
  -OEChem-04192419163D

 35 37  0     0  0  0  0  0  0999 V2000
    0.4089   -0.3891   -2.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.4634   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2926    0.5504    1.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.1176    1.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    2.0826   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.9305    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -0.3104   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    0.3969    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    0.2398   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.1289    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    1.6630    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -0.1215    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.4897    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -1.5255   -1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -1.3336    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2299   -2.0333   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -0.1300   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -1.4584   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -1.4086    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -2.1172    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    3.1460   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.6414   -1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    2.4648   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    2.4084    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    3.0699    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    2.2397    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -2.0888   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215   -1.7459    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -2.9763   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    0.3918   -1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    0.1370    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    1.4277    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -1.9797   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -1.8769    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -3.1527    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69303405

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
19
26
6
25
24
17
4
21
16
2
15
5
22
8
20
3
10
23
7
18
14
9
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.04
11 -0.18
12 0.1
13 0.17
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.47
20 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.4
32 0.4
33 0.15
34 0.15
35 0.15
4 -0.62
5 0.3
6 0.14
7 0.09
8 0.03
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 cation
1 3 donor
1 4 acceptor
6 2 7 8 9 10 11 rings
6 4 13 17 18 19 20 rings
6 7 8 12 14 15 16 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04217C6D00000001

> <PUBCHEM_MMFF94_ENERGY>
63.7887

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.546

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201158849411413239
11140007 195 17274834502045458926
11578080 2 18195219282966557613
11725454 13 14979393929266010193
12553582 1 18261667095738182514
12596599 1 18410283739867983234
12633257 1 17774721965570498843
12670546 177 13190346793959342891
13533116 47 18265615571190899507
13583140 156 18114755940130343793
14787075 74 18124030389256148288
15295992 7 15841541942960116898
15375462 189 18260831496812648554
15537594 2 18334868173337241074
17349148 13 17917986201056775941
1813 80 18041570160808856238
18981168 100 11167089362890177220
20291156 8 18409163307638500944
20442098 301 18341606014809163074
20645477 70 17896306090377074303
21033648 29 14979691995780344195
212916 134 17203059487043810641
21475661 188 14189308031888634651
21731516 1 18188194408818213298
22112679 90 18200599210656315469
22445834 79 18410291423738191504
2255824 54 18044098075617625844
23419403 2 14400338492935520941
235170 7 15213022635065189970
23557571 272 15482121595441486367
23559900 14 17488486142161107781
4072396 5 17917716807965369967
58807428 26 18059310764091630179
6786 2 16163540275311008932
7097593 13 18412825793560365232
90316 7 18343586235420125641

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
7.86
2.43
1.46
0.11
0.25
0.04
-3.9
-2.09
-0.66
0
0.23
-0.21
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.683

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$