68827593
  -OEChem-05052414133D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.3153    1.7979   -2.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167    2.3589   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -0.1039   -0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133   -1.1720   -1.2598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    2.6135    1.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.1082   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374   -1.0229    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -1.3809    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.9628    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -1.1570    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395    0.7631   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -1.8024    0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676    1.3214   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    0.3611   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290   -0.9675    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.3915    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -1.0562   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    2.1649   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725   -1.5165    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -1.3998   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    3.4443    2.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.9571    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    1.7437   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -2.7911    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    0.9996   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5553   -1.2684    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.4765    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -0.8819   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560   -1.6986    2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581   -1.4891   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    2.3677    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    2.9413    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    4.3968    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    3.6179    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68827593

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
29
26
46
33
38
34
39
36
43
47
8
41
44
27
31
4
45
32
21
35
37
40
5
48
3
14
28
30
2
15
11
23
24
9
7
13
6
16
10
22
12
25
19
20
17
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.05
11 -0.18
12 -0.11
13 0.65
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 0.63
19 -0.15
2 -0.57
20 0.16
21 0.3
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.37
4 -0.62
5 -0.73
6 -0.24
7 -0.05
8 -0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 acceptor
1 5 donor
5 3 6 7 8 9 rings
6 3 8 11 12 14 15 rings
6 4 10 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
041A39C900000001

> <PUBCHEM_MMFF94_ENERGY>
51.5904

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18126294034151994073
11578080 2 17169523333965725884
11680986 33 18043817695889087523
12236239 1 17385727946304367558
12716301 132 17171204405704006861
12788726 201 18197787609100262960
13134695 92 18202279212556999493
13140716 1 18335146427441758403
133893 2 17906413922325131316
14223421 5 18049445035001918827
14955137 171 18270141036291084867
15375462 189 17894917286789898499
15536298 74 18337675325138038583
1601671 61 18264490581605672239
16945 1 18115868503619958663
17804303 29 18335140886712315659
18222031 100 18272083881457846607
20510252 161 18120649137370384362
20600515 1 18337954485116736310
20691752 17 17313094302440595819
20905425 154 18194131934437218094
21029758 11 18340765957850169663
21033648 29 17059761218653768923
21041028 32 18343309149873396881
21267235 1 18040727926080611771
22182313 1 17969199287951624933
2297311 6 18338522915976649606
23366157 5 17750517462672758244
23402539 116 18338791217755868110
23419403 2 18193808570671304364
23557571 272 18198059175819653598
23559900 14 18114741659369099251
2748010 2 18188200022461860103
3411729 13 18267017443767724704
350125 39 18261398819807856661
352729 6 17326592723179864259
5104073 3 18266751345612652339
537710 114 18114186285036439782
5895379 119 16699803106321230657
633830 44 13118007664841964871
6442390 28 16976482910659154792
69474 34 18341878710846289018
7364860 26 18270403935048423563
81228 2 17981058422373065912
84936 31 17703218650315948552

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
6.98
3.19
1.38
2.97
3.13
-0.07
-4.27
-0.22
-1.52
-1.31
-0.81
0.79
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.876

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$