5372015
  -OEChem-05072418243D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.5726    2.5642   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -1.5092   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.2269   -0.7119 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    0.5682    0.3681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    0.7669   -0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -0.0273   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.3696    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934   -1.4113    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    0.3464   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -1.0659   -0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.2112    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.8679   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.4092    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.0798   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4157   -0.4064    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    1.3797    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932    0.9072    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -2.8398    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -0.3472    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    0.2592    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -2.0354   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312    2.0433    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -1.7192   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.3788    0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -1.8686   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -1.0721   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.7505    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9742    1.6388    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9737    1.4977    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -3.0153    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -3.5391    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6213   -3.0882   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345    1.1027   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -0.4888    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604    0.6043    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5372015

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
5
10
4
2
3
8
6
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 0.56
17 -0.14
18 0.14
19 0.57
2 -0.57
20 0.06
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.37
3 -0.46
4 -0.55
5 -0.49
6 0.1
7 0.12
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051F86F00000001

> <PUBCHEM_MMFF94_ENERGY>
64.5645

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272079539973469112
10319926 262 18340475725197831305
11315181 36 18186802504349006773
12107183 9 17686614645730386569
12236239 1 17313107457703910117
12507557 5 17917993888552532361
12596602 18 18413105065883485578
12670543 26 8646498435795525744
13288520 33 18259984890276416109
13668630 136 14779270812882371609
13675066 3 18059851775056464076
14251732 16 18337390547674479136
14341114 176 18410298016433889137
14844126 61 18335706109052220443
14849402 71 18265053720828805232
14933364 13 18342458149669996952
15348495 7 18272365425422487994
15716309 27 17749107786013723272
17093844 174 18114176437145882857
17844677 252 18410580599760322280
18222031 100 16950555627648708980
18927931 339 18335988636110762647
19433438 28 18342735247336535433
19489759 90 18260829297963446937
21033648 29 17345737625600482417
21065198 57 18411984641933493493
21267235 1 18409736170197125759
220451 1 17967817111456775450
23402539 116 18040149621687016533
23522609 53 17823443538312566308
23559900 14 18410848889445760833
26918003 58 18343866619442948793
3545911 37 18342739594149361325
4073 2 18261117382900529914
4214541 1 18410293597292304149
4463277 17 18342174467175035124
465052 167 18412265034953154422
5104073 3 18342455945671045992
67856867 119 18188495794847207333
7495541 125 18337111262930759212
9709674 26 18342465807596874479

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
16.47
2.03
0.74
13.98
0.32
0
3.23
-3.85
-2.97
-0.12
0.06
0.05
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.433

> <PUBCHEM_SHAPE_VOLUME>
213.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$