135501934
  -OEChem-06042102533D

 36 38  0     1  0  0  0  0  0999 V2000
    2.4189    0.2857    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -2.0152   -1.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -2.4796    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5473    2.0756    0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    2.5286   -0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1652    0.5891    0.1357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147    2.5130   -0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.9474    0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.2259   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -2.0990    0.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -0.9074   -0.9525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3184   -0.3620    0.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3108   -1.2573   -0.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6607   -0.1258    0.4086 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2698    1.0817   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    0.2818    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    1.9430   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7970    1.4796   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    1.5096   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -0.9496    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359   -3.3701    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -0.1270   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.1505    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -1.3656   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182   -0.4537    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    0.8114   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    1.5154   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -2.3635   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -2.6430    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.4562   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    2.8332    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778    0.1333   -0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -2.0620    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -3.6445   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044   -4.1452    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -3.3665    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135501934

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
13
21
34
2
23
33
30
18
10
5
19
29
4
3
32
15
9
11
25
31
17
20
14
6
12
24
16
7
8
27
28
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.82
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 -0.03
17 0.04
18 0.14
19 0.72
2 -0.68
20 0.56
21 0.37
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.37
33 0.4
4 -0.68
5 -0.57
6 0.05
7 -0.57
8 -0.58
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 donor
3 6 7 17 cation
5 1 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0813986E00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4204

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.242

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774714281958506073
10608611 8 18340484457114607476
10616163 171 18411703200894664502
11405975 8 18338517426538297578
11552529 35 17845936346249572523
12173636 292 18118400649113966133
12553582 1 18120394278485764215
12633257 1 18126571106839285154
13140716 1 18340774732194282867
13214271 11 18413383254577451869
13296908 3 18410575063204131690
14289901 80 18261116283282939146
14787075 74 17825949505483901194
15099037 37 18338232773022166875
15196674 1 18411136909335081676
15219456 202 18343019956565914580
15375358 24 18341327795312310805
15375462 6 18411138030917651478
17492 89 18335702728322231394
18186145 218 17676768660922007652
19141452 34 18343310297099280171
19591789 44 16968305292774290613
200 152 16987421023977571693
20261772 1 17915462907264402302
20645477 56 18263085431478683813
20645477 70 17703225096819319190
20681677 274 18337104571561681226
21065198 57 18338234860645181090
21618674 54 18408885135676257128
221490 88 18341337717161726014
23402539 116 18260823809158733826
23557571 272 18412555313905673860
23559900 14 18268144263145422554
2748010 2 18343309141125089823
495365 180 17488156237175222248
5104073 3 18411699863789277480
633830 44 17911229521610600989
7097593 13 17827343389954734746
8809292 202 18267587914008167479
9709674 26 18198626540361236462

> <PUBCHEM_SHAPE_MULTIPOLES>
377.92
8.46
3.21
0.84
2.48
0.97
0.11
0.24
-0.67
-2.27
-0.01
0.41
0.22
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.281

> <PUBCHEM_SHAPE_VOLUME>
205.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
