59078726
  -OEChem-05112409193D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.5302   -2.4629   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    2.5991   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758   -0.3395   -1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.2375    0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    1.2117    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0147    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -0.0883    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -1.2343    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -1.2402   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.0623    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.4507    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    2.4576   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.0149   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -1.2772    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -2.4715    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    3.6929    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    0.4577    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    2.0104   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.4602    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.8445    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949   -3.4065   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -1.2849    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281   -3.4184    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    3.4794    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829    4.0628   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    4.4702    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    1.5123    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561    0.3289    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7633   -0.1390    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -2.3527   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59078726

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
7
5
4
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 -0.15
12 0.57
13 0.49
14 -0.15
15 -0.15
16 0.06
17 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
30 0.45
4 -0.48
5 0.44
6 0.12
7 -0.12
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings
6 6 8 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0385784600000003

> <PUBCHEM_MMFF94_ENERGY>
57.8368

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17980205184101503144
10967382 1 18410572907357311464
12553582 1 18338801113238750286
12644460 14 18262257593400779209
13132413 78 18270120110756685737
13140716 1 18266178520421140928
13380535 21 18118695549936384249
14178342 30 18198327653708102490
14181834 199 18335138725794951767
14648413 74 18263360454965843795
14790565 3 18266761141716018564
15042514 8 17327463519203763274
15490181 7 17617665796487456600
16945 1 18409730664123002711
18785283 64 18115604779854111913
193761 8 18050003586618821426
19591789 44 17688886644822724074
20510252 161 17983288232196971010
20511035 2 18059004120020924514
20645477 70 18261664970024555647
20671657 1 18341053033343122897
20739085 24 18052283716147197545
21029758 11 18339350873194559892
21029758 27 18262811657050884414
21041028 32 18265629684142204497
21197605 99 17261042018108883849
21501502 16 18194683889512010903
21524375 3 17829041361977024368
21639500 275 18337941407078567717
2255824 54 18339364170450192597
23184049 59 18270684151811070555
2334 1 17977947117751165458
23388829 49 18341613659587387849
23402539 116 18198327469003818662
23419403 2 14211723753874035827
23463225 33 18339081467097127954
25 1 18262527020915148348
2748010 2 18050561842125158246
3071541 12 18339082717064531776
3071541 158 18261106353018065452
3071541 250 18337966592513596660
3091708 16 9358712581276059896
350125 39 17904769121364566378
352729 6 16968292098829721644
589210 1 18194118757483166131
6992083 37 18200876167290559403
7364860 26 18339358685898320312
7832392 63 18341612641685445798
81228 2 17831580868728134656
84936 182 18057041539152773737

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
5.2
3.62
0.81
2.92
3.15
-0.01
-2.33
-0.53
-1.78
0.27
0.41
0.08
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.466

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$