70679358
  -OEChem-04232419293D

 46 48  0     1  0  0  0  0  0999 V2000
    2.5340   -0.4719   -2.3618 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -2.9531    1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    2.0541    1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    0.2708    1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -1.4505    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    2.8477   -0.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.9304    1.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.1794    0.2515 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.0289   -0.7844   -0.6742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -1.7277   -1.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0220   -1.8305   -0.4136 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7377   -1.7070    0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8971    0.2909    0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4382    0.6813   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    0.4416   -1.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    2.1207   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.8379    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -0.6851    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.4891   -0.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5066    0.1493   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    1.7979    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -0.4506   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.4377    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551   -0.7621   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    0.1263    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097   -0.4735    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -2.6935   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -2.8155   -0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -1.0155    1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.6848    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -0.0957   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    1.1238   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2448   -0.5793   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    0.6248   -2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    2.3141   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    2.8352   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    2.3505   -2.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -2.7227    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353    0.6589   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.4292    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.6823   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.8905    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1296    3.6915    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977   -1.2298   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217    0.3475    2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618   -0.7168    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 38  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679358

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
30
15
9
11
10
25
4
24
22
23
31
8
6
21
18
29
7
13
26
5
27
16
2
28
3
17
14
12
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.45
10 0.43
11 0.22
12 0.47
13 0.33
14 0.23
17 0.66
18 0.57
19 0.27
2 -0.66
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.65
31 0.37
38 0.4
4 -0.57
40 0.5
41 0.15
42 0.15
43 0.5
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.65
7 -0.57
8 -0.69
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 19 anion
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
3 14 15 16 hydrophobe
3 3 4 17 anion
3 6 7 21 anion
6 20 22 23 24 25 26 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
04367B3E00000001

> <PUBCHEM_MMFF94_ENERGY>
69.3964

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.481

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260544532973553391
10366900 7 18409174319797634464
10369192 42 15193277704217074930
10498660 4 18262813984944180126
10670039 82 18261686878573930324
12107698 1 17917715686646998980
12166972 35 17749390347522240652
12778500 126 14907638782503576059
12788726 201 18200320918429810497
128620 24 18272931609459967567
13009979 54 17981605962211124506
13140716 1 18121777489614018873
13224815 77 18201717323723945509
13533116 47 18334574594699806107
14528608 73 17989207070787660767
14787075 74 18335144232570915063
14840074 17 18343309184565314997
15183329 4 8502382126923434611
15664445 248 17632299024806296640
17349148 13 17822012012515826175
17492 89 18193556658419007791
17844677 252 16559042588361375091
1813 80 18411986866974914597
192875 21 18113893858098865628
20715895 44 17169250565257275149
22149856 69 18187945967115731811
23557571 272 17918276419869450093
23559900 14 16443636700753408859
239999 70 17703793639015526636
312423 11 18265621974512241187
34797466 226 16200153231496162369
4098825 35 15985114002651963080
46194498 28 16630537219561499540
474 4 18114467837485877750
495365 180 13912330100468619589
5104073 3 18339080359707398033
57724786 102 10735587064242241875
6913067 236 17749376097153295607

> <PUBCHEM_SHAPE_MULTIPOLES>
493.74
12.25
2.32
1.83
12.73
0.29
0.16
0.95
0.68
-1.31
-0.53
-1.9
-0.02
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1037.072

> <PUBCHEM_SHAPE_VOLUME>
279.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$