107985
  -OEChem-08092309053D

 50 56  0     1  0  0  0  0  0999 V2000
    1.2438   -1.3232   -1.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    1.9903   -1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -0.5592    1.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    1.1022   -1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    0.8527    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9828   -1.1349    0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -0.4107   -0.6882 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2830    0.9748   -0.5312 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415   -1.6499   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9646   -0.4144   -0.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3803   -0.1166    0.4594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6857   -1.4504    0.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4371    2.1792   -0.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    1.0305   -0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4893    0.6112    0.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0498    2.0600    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -1.8077   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -0.0776    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.0293   -2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706    0.4822    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1377   -1.8101   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.5914    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    0.4512    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -1.4616    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    1.4673    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -0.3649    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -2.5287    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292   -2.3730    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    2.9902    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379    1.9593    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    0.3317    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    2.4594   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    2.7032    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -2.1228    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -2.5730   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    0.5964   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684    0.1248   -2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129    0.8852   -2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -0.8197   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.2868   -2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -2.7074    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -1.8649   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.2260    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723    0.5647    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7272    1.4301    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -2.1630    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913   -1.3621    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.8974   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    1.6385    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    2.4180    0.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107985

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 0.09
11 -0.04
12 0.05
13 -0.05
14 0.47
15 0.14
16 0.09
18 0.09
2 -0.3
20 -0.28
21 0.14
22 -0.12
25 0.42
26 0.71
27 0.1
28 0.1
29 0.1
3 -0.3
4 -0.68
40 0.4
5 -0.43
6 -0.57
7 0.05
8 0.05
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
3 18 23 24 hydrophobe
5 5 20 22 25 26 rings
6 10 15 17 20 21 22 rings
7 2 7 8 10 13 15 16 rings
8 1 3 7 8 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0001A5D100000001

> <PUBCHEM_MMFF94_ENERGY>
61.6745

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.919

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16226052158836536256
11578080 2 18117533297295513013
11796584 16 16370727024121852803
11961588 58 10807636892783482894
12236239 1 18408606967492107161
12251169 10 18411981373136346607
12403259 415 16415213251728682065
12422481 6 18341611456511647672
12507560 40 17632019650115585407
12553582 1 18409448098224787596
12596602 18 18272087205798963857
12633257 1 18187082888077041723
12670546 177 11169913870585603594
12714826 92 17313376786455144087
12788726 201 18338533974910827401
12892183 10 18202282459583631585
13140716 1 18198902698289584817
13224815 77 18272649047566393548
13544653 18 17095517349515332994
13583140 156 18201142287796265993
13965767 371 17767429893144842993
14178342 30 18272651285445380223
14341114 176 18412545384226421034
14341114 328 18334859441488971074
14739800 52 17914895580882160216
14787075 74 17822013120712399130
14790565 3 18267313221170459012
14955137 171 18343026596907263544
15142383 8 17168138989018871813
15209294 21 17918270952365545818
15238133 3 18343029873466345521
15375462 189 18040428897677446842
15788980 27 16950281806393292725
1601671 61 18272940422627513204
16945 1 18341609295926995652
17349148 13 18272932756638163783
17980427 23 17774715459127795725
1813 80 17676492713837187262
19784866 170 18201720626263905574
19862831 5 7997966886054721821
200 152 14562531760415296339
20028762 73 18337389443515411211
20261772 1 18413105052750721634
20715895 44 18051700941411611265
20739085 24 18187651331652506412
20871999 31 11746933161937337486
21033648 29 16128373740416119907
21267235 1 18335991908163731082
21637258 2 16081360869232341922
21756936 100 16701153435717949656
221357 26 11530484436938865123
22149856 69 17559424464756455579
22182313 1 18196655090210941805
23227448 37 15912467138684266545
23379529 103 12757738411919491105
23559900 14 17986414233690725279
23622692 88 18410292519155253847
25147074 1 18195244644467813869
2838139 119 14333402333485561730
345986 75 17968924297727178809
350125 39 18129385908678924326
3759504 43 12895058648268780276
392239 28 17346320418645481915
4340502 62 15195569004638940822
465052 167 18187937217502360619
5104073 3 18268442398458439905
7064713 232 18273217465092486041
7471813 234 17484218005910908415

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
10.96
2.03
1.53
0.84
0.23
0.26
-1.81
-6.2
0.33
0.24
-0.71
0.26
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1115.3

> <PUBCHEM_SHAPE_VOLUME>
264.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
