167109626
  -OEChem-06282408383D

 40 44  0     1  0  0  0  0  0999 V2000
    5.3448    0.3068    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803   -2.5513    0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2823    3.2169   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -1.8114    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3865   -0.4557    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491    1.5801   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -0.9786   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.2405   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.3514   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -1.4272   -0.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5505    2.4410    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944    0.9423   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583    1.4399    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    0.1479   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207   -0.7237   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    2.0323   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302    1.3395   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.0030    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    1.6103    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.8863   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    0.4648    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188   -0.8179   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    0.5729    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -1.9375   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312   -0.5684    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360   -1.8229    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    3.0903   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    3.0335    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -1.7707   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    1.6404   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    2.1898    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    2.6076    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -2.3306   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -1.0597   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -2.6608   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -3.2861    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    1.5551    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -2.9328   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477   -2.7210   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6246    0.4867    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 40  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167109626

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.43
10 0.48
11 0.44
12 -0.12
13 -0.14
14 0.34
15 -0.15
16 0.62
17 0.42
18 0.66
19 -0.15
2 -0.68
22 0.31
23 -0.15
24 -0.15
25 0.08
26 -0.15
29 0.15
3 -0.57
32 0.15
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.45
5 -0.53
6 -0.47
7 -0.62
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 acceptor
5 6 8 11 13 14 rings
6 1 9 10 12 17 18 rings
6 21 22 23 24 25 26 rings
6 6 8 9 12 15 16 rings
6 7 13 14 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
09F5E3FA00000001

> <PUBCHEM_MMFF94_ENERGY>
77.212

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.072

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18265895762209537986
1100329 8 18338514256736985850
11135609 187 18045508770638032092
11524674 6 16917066672742063967
12107183 9 18124604080880410337
12166972 35 17676490515130514222
12236239 1 18408604755879433201
12516196 113 18273213097163343977
131258 43 17273724004524641844
13167823 11 18411418414381831655
13402501 40 18409730664028343027
13533116 47 18341613758551230665
13544653 18 18335146401044096441
1361 2 18413389825941452143
13685833 64 18335141999156292307
13782708 43 17894629288359284411
13862211 1 18408603634586948899
14341114 176 18412548716899191015
14347332 77 18410290303231781845
15183329 4 18334290947186490195
15196674 1 18410575084779350821
15250474 111 18057595663191079575
15352361 1 18410292501584812393
15927050 60 17694218168823049452
17492 89 18122059802431540626
17844677 252 18409453566071615401
17857418 61 18411136948343384115
1813 80 17603305955358894052
19141452 34 18201998863220501159
1979834 28 17846779598822353398
200 152 18273214209876514561
20028762 73 18343300357680274750
20403669 9 18411140216476042295
20511986 3 18059281158681254463
21033648 29 17130969984923928466
21033650 10 16081641176537611181
21130935 74 18272088305390264547
21197605 99 18196937901134075046
21236236 1 18341050723426418033
21267235 1 18411704253620516414
21279426 13 18336825282918360437
21344244 78 17988915674178547448
21781051 124 17023766614359968075
21792934 111 18341887490429829225
21859007 373 17969481759340389997
221490 88 18335708298598531633
22393880 68 17895743024781497045
23522609 53 18120406256738583533
23559900 14 18337385054290111825
239999 70 18343308054968031342
3004659 81 18259985968160272054
335352 9 18410573990464510949
338550 245 18336548325466633774
3411729 13 18267580394264588360
3421961 26 18411697720722285608
34797466 226 16845577543416540072
350125 39 18411419531295355413
3633792 109 18410849942218962037
3680242 22 18335986354850295002
3882209 13 17035528927202539787
397830 11 13613943592042580583
4015057 19 18267013029142418889
4073 2 18042127733426436043
4214541 1 18410573972847031813
4325135 7 18333734632962731748
4340502 62 14333412254812626973
439807 62 18114180813432714523
46194498 28 17386005117175033980
463206 1 18268146633387446151
465052 167 18341898501871167310
5104073 3 18343582919251524160
5283173 99 18187919517953073349
57483677 66 18410291423922671411
67856867 119 18341047539979971449
6823239 73 17987531325194819038
8863177 126 17897180206917738683
9709674 26 18335707199266375323
9849439 229 15477644134932313889

> <PUBCHEM_SHAPE_MULTIPOLES>
495.76
14.73
2.69
0.75
10.51
0.69
0.14
-7.15
-1.02
-1.74
0.04
-0.65
-0.29
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1135.426

> <PUBCHEM_SHAPE_VOLUME>
255.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
