44887545
  -OEChem-04192417163D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.6975   -1.1864   -0.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -1.2484    0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -1.7063   -0.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    0.6062    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -0.4578   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -0.9519    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    0.3335    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    1.8970    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -0.1864   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787   -0.4868    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -1.9275   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845    2.1401    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380    1.0968    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310   -0.7550    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.5333   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866   -0.0030    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373    1.2852   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.0171   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    1.1359    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -2.2020    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    2.7211    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -2.9542   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    3.1389    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    1.2934   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -1.5467    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.7503   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -0.2117    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    2.0765   -1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896    1.6020   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5988   -0.8232   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44887545

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
7
3
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.1
11 0.16
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.6
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.45
5 0.31
6 0.1
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
19

> <PUBCHEM_CONFORMER_ID>
02ACEDF900000001

> <PUBCHEM_MMFF94_ENERGY>
68.0644

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260827047532809877
10411042 1 17908419509176915711
10498660 4 18342460305052749440
10670039 82 18335997384990936628
12107183 9 17758670049656720946
12173636 292 18270959029807568445
12236239 1 18260263053923103370
12390115 104 17844825710883295153
12403814 3 17894909616294721461
12916748 109 18411707590282578186
13583140 156 16950286229908979641
13675066 3 13334739037474575066
14251764 18 18260261946454556874
14739800 52 18197203949442788496
14790565 3 17840880572979766377
15196674 1 18410856529580299744
1813 80 12751246934134264392
200 152 18335415790003844239
20300324 65 18272368685365975061
20645477 56 18343304760052479016
20715895 44 17830163611341780245
21267235 1 18409456894349464498
21524375 3 18408041788577493530
22950370 63 10159694707335114628
23366157 5 18047195150411968111
23402539 116 18343012294191193613
235170 7 16200434637157797716
23557571 272 17917716811717076612
23559900 14 17986391084038889622
245318 6 17171539976094920604
2838139 119 17096910401089455253
3268164 11 17988634203543886549
34797466 226 17489032668565816052
351380 180 18413669119422234428
3545911 37 18411422800113270030
4214541 1 18410573972482957008
4340502 62 16950572043419799123
474 4 17676491683187434468
4921388 177 15625928881058149221
5104073 3 18408886204959753378
542803 24 18186522107498608744
573450 72 18409158909729269994
7064713 232 18338515231763146728
9709674 26 18341620295433595318
9981440 41 18408605850896231851

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
10.94
1.93
0.84
5.65
0.14
-0.04
2.95
-0.43
-1.37
-0.02
0.54
0.1
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.027

> <PUBCHEM_SHAPE_VOLUME>
188

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$