44887544
  -OEChem-04242423523D

 32 34  0     0  0  0  0  0  0999 V2000
   -3.9293    1.8799   -0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    0.0370    0.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -0.1045   -0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    1.5717   -0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.8375   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    1.1527    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   -1.2621   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483    0.6577    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508    0.1613    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -0.9422    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660   -0.7935    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449    1.3855   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    0.4990   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.8910    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.6460   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -1.7152    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319   -0.4449    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -1.7428   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.3024   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    1.6304    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    1.9089   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -1.9382    0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6689   -1.8209   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766    1.5183    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.0397    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -0.4245    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605   -1.9257    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    2.2976   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -2.8898    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -2.5656    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -0.3144    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986    1.7995   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 32  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44887544

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
12 0.16
13 0.31
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.84
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.45
4 -0.62
5 0.37
6 0.37
7 0.27
8 0.27
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
02ACEDF800000001

> <PUBCHEM_MMFF94_ENERGY>
54.49

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413386553080764480
11132069 177 18408040706261390213
11543360 7 14418136282895107395
11615757 297 16630527358089286258
12032990 46 18410298042272089259
12119455 92 17489866033590735340
12236239 1 17095241415315296874
12507560 40 18272087223189861240
13214271 11 18341889705894020741
13288520 33 18410296916853572694
13296908 3 18412265059899856406
13544592 145 18270690744575210150
13675066 3 18342737446459783728
14386348 63 18343304764695729366
14866123 147 17120870782203498034
15042514 8 18191592054794976379
15196674 1 18410856559924704150
15219456 202 18273214205391474238
15375358 24 18343300357763910638
15536298 74 18342176682771271090
16945 1 18334296504884675115
17804303 29 18410295843391297497
17834074 16 18342177765134931502
1813 80 17385444336443418676
18175812 5 18343865523978342644
18186145 218 15936694856085625620
19026448 4 18273495675941296816
19141452 34 18201442531949027719
1986462 14 18334577940626515943
200 152 17346876741037096726
20279233 1 18343869922014498958
20510252 161 18343021077789925041
20645477 56 18336548231536424621
20645477 70 17632580405562375486
21065198 57 18413670210232924024
21065201 7 18333729104933828114
21079973 296 18410293639962317858
21267235 1 18335711567364367715
22485316 2 18410011026914245238
22854114 59 17846497062882835682
2297311 6 18339935869636981476
23175994 123 17561089115551830345
23366157 5 17606401213904205740
23402539 116 18410567383828948006
23557571 272 18412554214441486372
23559900 14 18340206293979480478
26918003 58 18201998811696308474
2748010 2 18336824320571262229
293599 30 18263926528078284189
4214541 1 18410856551065841680
43471831 8 18114457872993556899
474 4 16299808644727359148
5104073 3 18412825772454892250
573450 72 18041267812180317090
69090 78 18201997746085859934
7364860 26 18122630714874423148
77779 3 18411420622343148960
9709674 26 18412268358588123350

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
9.51
1.8
0.76
4.89
0.02
0.01
-0.87
0.35
-1.18
-0.04
0.43
-0.03
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.509

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$