8617
  -OEChem-09032120173D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.5155    0.6399    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.4321   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.9183   -0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.6629    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.9029    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    0.0603    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.2618    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.6026   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -2.1095    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0220    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4369    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    0.0447   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.0975    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    1.4101   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264    0.3586   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.1198    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.5678    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.6451   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -1.0452   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -3.0870   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140   -0.9321    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    0.7882    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6383   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.9883    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -0.4896   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.1592    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    1.9429   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    0.8974   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8617

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.06
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.66
2 -0.57
20 0.15
23 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 0.03
4 0.18
5 -0.18
8 -0.15
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 15 anion
5 3 5 6 8 9 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000021A900000002

> <PUBCHEM_MMFF94_ENERGY>
18.3642

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17459461170388064677
11471102 20 18412548704130333728
11796584 16 13901367892441590476
12654215 9 18409453600594611360
12730499 353 18335148591825791755
14251717 144 18343022172721553554
14911166 2 18342189873111761430
16945 1 18127998432505272162
17834072 33 18272086119884419735
18186145 218 18341057383997164419
18915474 69 17132110260392057695
20606313 2 18411703183936107536
20645477 56 18040439897647880595
20645477 70 18341618074909070911
212847 35 18040998436305885384
221357 26 18340204094740297949
22289505 5 18338230453972221621
22892500 29 18410573998379329068
231179 274 18040432209123625240
23402655 69 18272654562299191717
23557571 272 17750248031306695539
23598291 2 17558566715676682459
25 1 18410858784702017282
2748010 2 17839200824286044442
3060560 45 18272655636431568654
341906 21 15864062136241826853
4028521 119 18260263040996198301
4047638 21 18259988179994550602
4072396 5 18410565181418086594
42 15 9007061270875332163
43658 37 18199463444893193400
474 4 18336267937274923745
5281201 14 18338518517576041725
543358 83 18198912413632124609
81539 233 18260830410281069586
8272917 22 18201445714382358279

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
9.19
1.86
0.95
12.2
0.23
-0.1
-4.04
-2.2
-1.93
0.03
0.52
-0.04
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
621.403

> <PUBCHEM_SHAPE_VOLUME>
163.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$