712714
  -OEChem-05042417063D

 39 42  0     0  0  0  0  0  0999 V2000
    3.1215   -2.0231   -0.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119    1.2114    0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194   -0.9157    0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    2.4397   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187   -1.1549    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.3135    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -1.7511    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.9683   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    0.8758    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    1.0829    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.0631   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -1.3561   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    0.4654    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -3.1533    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -3.3603   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    2.1345    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -3.9506   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535    0.5391   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335   -1.5273    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    3.1131   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    2.6101    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149    1.8209    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    4.4909   -1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -3.6587    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -3.9960   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.9054   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    2.7697    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -5.0314   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5909   -0.0864   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099   -0.7702    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -2.1620    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -2.1123   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    3.3014    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557    2.5807   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    3.5934    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    2.1879    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    4.9980   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    4.4282   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    5.1129   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
712714

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.11
11 0.09
12 0.4
13 0.62
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.3
2 -0.57
20 0.37
21 -0.15
22 -0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.48
35 0.15
36 0.15
4 -0.87
5 0.03
6 -0.06
7 0.12
8 0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
6 3 5 6 7 10 13 rings
6 5 6 8 9 11 12 rings
6 5 7 8 14 15 17 rings
6 9 11 16 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000AE00A00000002

> <PUBCHEM_MMFF94_ENERGY>
96.1864

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.684

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18048338655415975316
10319926 262 17983837155521024968
10411042 1 17474388453711051566
10608611 8 18411700967537946816
10616163 171 17907863147570593602
10967382 1 18268151027165110330
1100329 8 17400361144351824411
12173636 292 18408882910619882925
12403259 226 18412268324069979930
12553582 1 17616826868815075478
12730499 353 17903919959809154877
13140716 1 18411144606386208851
138480 1 17474668347558749627
14223421 5 18410856542470723256
14790565 3 18339091505095530041
14955137 171 17613183048667767635
15042514 8 18193553604517360394
16945 1 18267021648456129203
19591789 44 18411986827644618234
20510252 161 18342742939854993377
20739085 24 18121252932863581371
20775438 99 17762853790643612261
20905425 154 18412832399531608358
22182313 1 18336270128119636311
2334 1 18267870677527924947
23558518 356 18115311072768220809
23559900 14 18272377434890084262
238 59 17832113075564179589
266924 87 18337940209046689693
2748010 2 18338807830641610151
335352 9 18341899653423614526
350125 39 18338527334732436952
4409770 3 18118375531723342516
59554788 170 18339654403023650839
6443956 14 16608005713214378981
7097593 13 18189589749610079514
7471813 234 16465837764589351477
81228 2 17764290039748237954
90316 7 17904176467686637496
9709674 26 18271532012852267326
9862522 239 18127953386624488712

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
5.92
5.37
0.82
2.72
2.79
-0.05
0.59
1.19
-2.77
-1.87
0.16
0.28
1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.034

> <PUBCHEM_SHAPE_VOLUME>
236.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$