15145785
  -OEChem-10101915553D

 34 35  0     0  0  0  0  0  0999 V2000
    3.4831   -0.9887    0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.0163   -0.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.0054    0.1021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -1.2816   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -0.3206   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -0.2966    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.9974    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -2.2466    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -2.0514   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.5942   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1148    2.0599    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    2.2506    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    0.4769   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -0.6984    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.7929    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    0.2280   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -1.3494    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.8697    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309   -1.7079    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.9217    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -2.6688   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -2.7199   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.3720   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -1.6205   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    3.0853    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.9117   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    2.7672    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    2.0986    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    0.0040    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388   -1.7494   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    2.6270    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -2.3381    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -0.6313    0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -1.3969   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15145785

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.37
13 0.09
14 -0.3
15 -0.15
16 0.63
17 0.28
2 -0.57
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 0.28
5 -0.14
6 -0.04
7 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
3 4 8 9 hydrophobe
5 3 4 5 6 7 rings
6 5 7 10 11 13 15 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>
1

> <PUBCHEM_CONFORMER_ID>
00E71B3900000001

> <PUBCHEM_MMFF94_ENERGY>
62.5578

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.456

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338227185259230202
10616163 171 18411704283632838870
10967382 1 18410856606905561324
11132069 177 18341890736833981592
11578080 2 16914804006629120371
13024252 1 17895192246854959319
13140716 1 18197503037489042227
13221675 6 18409167748597865675
13288520 33 18411420579599399246
13380535 76 18269556044164112359
13690532 89 18410009944582317743
13862211 1 18342172302432650215
14115302 16 17822017561392370783
15196674 1 18410293596928320288
15442244 35 18409730651538950080
15669948 3 18342457075426883326
16752209 62 18338783551407393505
16945 1 18270954739287993021
17804303 29 18342739589917684624
17977361 122 18189042132215163834
1813 80 17604154710328099814
18186145 218 17095237038727869482
19422 9 18260834791094840496
200 152 18059848494059990397
20510252 161 18201725033074613377
20645476 183 17823726146695671990
21267235 1 18409738348025470474
21501502 16 18339364170518991764
21524375 3 18267583512125638005
22182313 1 17985845747814473087
232386 152 18410014347055626246
2334 1 17691688205014205421
23366157 5 18042682982968218944
23402539 116 18201429273379112813
23463225 33 18409731759613898436
23557571 272 18272661147206990044
23559900 14 18342172233923838672
23728640 28 18343297059171453083
2748010 2 17835800077428179749
335352 9 18266178331558968684
34934 24 18339919436991990388
465052 167 18265626544879898067
5104073 3 18410575072158252456
559249 180 18264483988894540202
69090 78 18202561804610108135
7364860 26 18054790847509306680
8809292 202 18261677081252296219
9709674 26 18412269402460394134

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.32
2.44
0.84
6.51
0.26
-0.08
-1.55
0.38
-1.13
0.11
-0.21
-0.42
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.349

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$