15051730
  -OEChem-04242410273D

 34 37  0     1  0  0  0  0  0999 V2000
    1.7209   -0.3439    1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.7549    0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    2.1073    1.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    2.7135   -1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252   -1.8348    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.9537   -1.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540   -1.1148    0.9631 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1124   -0.8788   -1.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2693   -2.2237   -0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1545    0.2154   -0.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9065   -2.4058    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    1.3593   -0.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3077    0.8279   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.4144    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    2.5520    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.5303   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -0.9309    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.2162   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736    1.0105   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545   -0.7544   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.7495   -1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -2.3204    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.7413   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811   -2.6982   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -3.1933    1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    1.6926   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    3.3763    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    2.9693    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.3377    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.8884    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974    1.5658   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037    2.0323    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    2.9119   -1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -0.1460   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051730

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
7
2
9
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.26
10 0.65
11 0.46
12 0.14
13 -0.14
14 0.1
15 0.28
16 0.08
17 -0.15
18 0.09
19 -0.15
2 -0.68
20 0.42
21 0.1
22 0.1
23 0.36
29 0.4
3 -0.68
30 0.15
31 0.15
32 0.4
33 0.45
34 0.06
4 -0.53
5 -0.57
6 -0.68
7 -0.49
8 -0.04
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 cation
1 6 donor
6 1 7 10 12 13 14 rings
6 13 14 16 17 18 19 rings
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00E5ABD200000001

> <PUBCHEM_MMFF94_ENERGY>
113.98

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.364

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18263082274366101543
11067466 332 18260830448692941852
12035758 1 18126555946132439824
12423570 1 14440647177493526088
12778500 126 17773344338543126147
13140716 1 18050841423126864642
13464513 79 18264211481492895987
13533116 47 18129950091678460291
14252887 29 18337117868669439035
14790565 3 17400649220593711461
15001771 113 17979919302630921040
161256 15 18408319999468593589
16945 1 18041289755057364662
17492 54 17461182086136362244
19049666 15 18267010674809504069
20588541 1 18337677524124260442
20645477 70 18341321293306857455
20691752 17 17313106328428301817
20905425 154 18335413522197918814
22721475 48 18408326574979075657
22802520 49 18265614273466756247
2334 1 17760365895638940203
23419403 2 17986083272385504056
23557571 272 18259698991277824821
23559900 14 17690268319393014402
238 59 18123715812544098357
2748010 2 18267289946393781660
3060560 45 18341333404376296574
31174 14 18273212032206652733
3323516 105 18341057375518058206
7364860 26 18200875174778307793
7832392 63 18197221347690230609
81228 2 17968380052873353893
84936 31 17632568383653306310

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
5.63
2.84
1.2
5.01
0.55
-0.08
-2.78
0.53
-0.8
0.05
-0.47
0.33
1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.126

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$