3083601
  -OEChem-04252409193D

 32 33  0     0  0  0  0  0  0999 V2000
    0.9918    1.7015    0.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -1.9943   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9161   -1.9344    0.1192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.1661   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    0.3273   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -1.4477    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982    1.2229    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.1069   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    1.2506    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    1.6846    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.3547   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    0.7732    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -0.4289    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    1.0720   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.3641    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    0.1368   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -1.0813    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971    0.6174   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -0.3443   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054   -1.2670    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -2.2354    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.5672    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.8022   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    2.3816    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.0174   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0681   -2.1040   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -1.2082    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.6633    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    2.0197   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.3092    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    0.3691   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898   -1.6337   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  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
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083601

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
13
10
15
4
3
14
7
12
16
17
9
18
11
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.17
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
2 -0.53
22 0.15
23 0.15
24 0.15
25 0.15
26 0.36
27 0.36
28 0.15
29 0.15
3 -0.99
30 0.15
31 0.15
32 0.45
4 0.14
5 -0.14
6 0.27
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 12 13 14 15 16 17 rings
6 5 7 8 9 10 11 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>
002F0D5100000001

> <PUBCHEM_MMFF94_ENERGY>
48.4162

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16081091450555904404
10498660 4 12107795090049851830
11046707 91 18342175522892984216
11543360 7 17458344165010020189
11578080 2 18197472105061736784
11796584 16 18334007303288530015
12236239 1 18412548687087933020
12553582 1 18131342037936589076
12596602 18 17203610427810379579
12633257 1 15482378824536520146
12916754 54 18334858298774787508
13103583 49 17987256567673566363
13167823 11 18408885144271492511
14123255 352 9223229646020666203
14178000 29 18040435520712287437
1420 369 18342740714882663495
14576447 43 18260830367668993834
15238133 3 13039189242661215938
15375462 189 18271518792573320725
17959699 21 8718835279642844567
18915474 69 18408042905416436630
193927 3 18343589524958567591
19422 9 18412268298563874768
19784866 240 18335424538693977279
200 152 18335137583302131961
20157964 124 9655311319384266481
20261772 1 17846495967392297623
20279233 1 16153429437170498496
20281475 54 18336265660778609664
20291156 8 18342171180749554689
20645477 70 18259982686784113524
20871999 31 16298384656640875935
21267235 1 18341900684062758614
212847 35 8430319026204416966
21713013 43 17895186684323639751
22646028 28 18341047437005809564
22950370 63 18411423933900103729
23227448 37 8574418834134163723
23503958 8 18129662984954795202
235170 7 16805589387561424695
23559900 14 18335692884446605681
270888 7 9367337141905339258
2838139 119 10231490566604556259
2871803 45 17821725048323264283
3004659 81 18186235125904534171
312423 11 18342749511076217848
33382 64 18188214303412956643
351380 3 18342175596361284351
4028521 119 11963396223489138695
465052 167 18271530900619170639
5104073 3 18059856142811481560
7970288 3 18413106147604301191
94968 8 18335136509871401416

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
10.83
1.9
0.98
4.07
0.36
-0.05
7.82
-0.35
0.19
0.37
0.09
-0.09
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.922

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$