70815
  -OEChem-05042400343D

 33 33  0     0  0  0  0  0  0999 V2000
   -4.2102   -0.0241    0.1019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0639    1.2584   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -0.0363    1.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5847   -1.1910   -0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935   -0.8135    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -0.3606   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    1.0579    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2873   -1.3358    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.5368   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -0.8541   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    0.5624    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    0.0717   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.3954    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175    0.5236   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -0.3510   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    1.0971    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    1.7933   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -2.3313   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.4468    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563    2.5256    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.6508   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -0.8809   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4358   -1.5375    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.9005   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.5595    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -1.7634   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.1031   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    1.0924   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.4280    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.4196   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255    0.5613   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    1.5370   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373    2.0944    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  2 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  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
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70815

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
20
34
54
10
42
2
57
32
23
37
9
22
47
6
46
31
7
43
16
45
5
19
35
40
36
38
21
4
18
49
44
8
33
52
56
14
39
48
51
55
25
41
24
12
3
30
50
13
17
26
15
11
27
28
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 1.38
12 0.27
14 0.11
2 -0.68
26 0.36
3 -0.65
33 0.5
4 -0.65
5 -0.9
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
4 1 2 3 4 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001149F00000001

> <PUBCHEM_MMFF94_ENERGY>
1.9015

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18186522099035294271
10912923 1 18060701693091577163
11287383 113 18408886260620215058
11471102 20 18411418419399491956
13167823 11 18342734139309046991
13675066 3 17967818253590872599
14123238 8 17989487428640331678
1420 363 17967819366372686659
17834072 33 18272649086242302207
17844677 252 18408327674411926653
200 152 18272085002860483287
20645477 70 18341332206666067870
212847 35 18413107273486489272
22485316 2 18408319978009620263
22854114 59 18334296465501962664
23402539 116 18411974758955146373
23402655 69 18344143687482624388
23557571 272 17168422645411532591
300161 21 18202274810141408127
351380 180 18408038511411854104
4047638 21 18410576197856200090
42 15 18187365415473473742
4214541 1 18411417310960313093
42788 4 18410572881450403183
5104073 3 18410855473139782035
522135 26 18412545401653962990
542803 24 17060622196039218674
77779 3 18411699893727434199
90127 26 18187651292712723393

> <PUBCHEM_SHAPE_MULTIPOLES>
269.37
12.8
1.32
0.82
6.69
0.12
-0.17
0.96
-0.5
-0.82
0.08
0.66
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.698

> <PUBCHEM_SHAPE_VOLUME>
167.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$