5703127
  -OEChem-09182619343D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.0460    0.1111   -0.8017 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949    1.3777   -1.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -1.0447   -1.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -0.6228   -0.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -2.7986   -0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6422    0.4142    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    1.5459    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185    0.8148    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -0.8661    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -0.3177   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    0.6913   -0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.5659   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.9672   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.5768   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -0.3845    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -1.6821   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023    1.4077   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.3420    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    0.4679    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -0.8820    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    2.4385    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648    1.8515    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7929    1.2515    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270    0.0253    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598    1.7222    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237    1.0102    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -1.0988    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.7542    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -1.7372    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.7120   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    2.6224   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    2.4535   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245   -2.3870    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    0.7955    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -1.5885    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5703127

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.21
10 0.05
11 -0.11
12 0.09
14 -0.15
15 0.14
16 0.49
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.28
5 -0.56
6 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 6 7 8 9 hydrophobe
5 4 12 13 14 15 rings
6 13 15 17 18 19 20 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>
1

> <PUBCHEM_CONFORMER_ID>
005705D700000001

> <PUBCHEM_MMFF94_ENERGY>
44.8119

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.647

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17489582381730484264
11315181 36 17988354966572190792
11552529 35 18191879018090778955
12107183 9 17553493478858171866
12236239 1 18202282498143475905
12251169 10 18411422834219807300
12596602 18 18272090525935283946
12633257 1 18413388748162279284
12670546 56 18060131063958209136
12788726 201 17703243831746778672
13140716 1 18337674238590434050
13288520 33 13840265888028584761
13583140 156 16660910149677069430
13675066 3 17967811661106340516
14004511 7 18344146998786254574
14341114 176 17967541159317643769
14386348 63 17167865253008628632
15209294 21 18059861631784869025
15295992 7 17846500386939662011
15309172 13 18409167692926853623
15788980 27 18186514398021854044
17349148 13 18131348626680139084
17844677 252 17167866348642384636
1813 80 16950005829127708908
18186145 218 18342176648284997420
19489759 90 15769772446532533454
200 152 18272079531198710119
20645477 70 18335408033694126870
21033648 29 18262500546647597668
21033650 10 16987184710882957920
21267235 1 18335143047439542178
2306618 200 18411976954095313349
23184049 59 18408610244668139966
23402539 116 17989201551480612565
23503953 91 18341607149054965488
23557571 272 14548730729513718541
23559900 14 18201712982102859536
26918003 58 18259707795808002321
4214541 1 18411696616841428254
5104073 3 18337101384864441506
542803 24 17561362894242519188
633830 44 18059021574804672791
69090 78 18409442613562086918
90127 26 17749385949581601164
9709674 26 18342458157996493214

> <PUBCHEM_SHAPE_MULTIPOLES>
392.85
11.24
1.88
1.19
5.56
0.73
-0.13
-1.44
-2.51
-0.04
0.01
-1.62
-0.12
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.065

> <PUBCHEM_SHAPE_VOLUME>
221.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$