42601260
  -OEChem-05092402403D

 38 40  0     1  0  0  0  0  0999 V2000
   -3.8196   -2.5679   -0.1573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -2.1271   -1.2990 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513   -2.1502    0.8740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.5618    0.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    2.1768   -0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3039    1.7363   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.3054   -0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.2509    0.8419 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3446    1.1324   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -0.4083    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477    0.8814    2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.6668   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.3768   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -1.7993    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -0.3022   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    2.0200   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.2294   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -2.4053   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915    0.0820   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -1.6203   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.7587   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    2.4040   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    1.4351   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    2.4627   -0.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    1.3208    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    1.6838    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    0.1406    2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -2.4273    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    2.8119   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    0.3152   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686   -3.4883   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1894   -0.6554   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -2.0935   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    3.4574   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7709    1.7344    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    3.5272   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.2678   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.2839    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42601260

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.34
10 -0.11
12 0.12
13 0.08
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 -0.15
21 1.16
22 -0.15
23 -0.15
24 0.28
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.29
5 -0.57
6 -0.36
7 -0.14
8 0.42
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
4 4 7 8 9 rings
6 10 13 14 17 18 20 rings
6 12 15 16 19 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
028A0B2C00000001

> <PUBCHEM_MMFF94_ENERGY>
84.3185

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17556272284635524008
10616163 171 18412826888777506671
11405975 8 18410573959735127536
11578080 2 17774427399580982160
12107183 9 17763748684880175952
121448 382 16082208674243713928
12596602 18 13613654316761708238
12788726 201 17488469567935183584
13140716 1 18337660937082149242
13167823 11 18411138017494731446
13583140 156 17632002165230039368
13944108 23 16747885612824172685
14790565 3 18194125105935810289
15196674 1 18410012156200565294
15238133 3 17131561522454121545
15536298 74 18409449180836224700
16752209 62 16629968715866756608
17349148 13 13758064216924404117
17492 89 18337392741775533055
17804303 29 18272366439113897089
17980427 23 17314795307528300348
1813 80 17095528374496117156
18186145 218 17022904545128754512
19141452 34 18410856525580751229
192875 21 12750941248537753683
19591789 44 18047750399709735801
20645477 70 18201441355027248886
20691752 17 17168137949499525432
21267235 1 18337118877649149747
21618674 54 18410572920310837108
221490 88 18409455803934199538
22393880 68 18341060687570768476
23175994 123 17275101691586481217
23559900 14 18343015554656829656
3004659 81 18193559974355235014
335352 9 18266177219046063222
34934 24 18260543437683091901
350125 39 18340771434503431281
4214541 1 18411137996051601853
4280585 95 17766572253123106902
474 4 17386294297745183212
4921388 177 17386017186260053699
5104073 3 18409729573169635920
543358 83 18338239263213454370
58051976 100 18410576154173375886
59755656 520 15936703579491511930
633830 44 17167870767947388900
67856867 119 18408598185107140496
77779 3 18410575080447375876
7832392 63 18334857212248398764
9709674 26 18335706086785624970
9981440 41 17323529956152902244

> <PUBCHEM_SHAPE_MULTIPOLES>
449.5
10.01
2.93
1.01
0.61
0.4
-0.45
-0.23
1.89
-0.05
0.44
0.32
-0.09
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.131

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$