3034404
  -OEChem-10171907403D

 33 34  0     1  0  0  0  0  0999 V2000
    3.3966   -0.5737   -1.0306 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1254   -1.0678    1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    0.8100    0.0326 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.7259   -1.0066   -0.0774 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.5424   -0.9247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0163   -0.8510   -0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0582    0.7136   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.5155   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -1.4202    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.5404   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    0.1312    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.3155    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.5285    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.4618   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405    2.9959    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754    0.7194   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.5490   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    2.4707   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505    1.6661    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.2066   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267    1.7733   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.8980    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -2.4712    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    0.1818    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    0.7336    1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -1.7057    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -1.9362   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1715    1.1513    1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.5038   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -2.5114   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    3.5000   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    3.1566    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    3.5089    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
3034404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.52
10 -0.04
13 0.37
14 0.05
2 -0.52
3 -0.84
30 0.15
4 0.84
6 0.14
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
5 3 5 6 8 10 rings
6 5 6 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
002E4D2400000001

> <PUBCHEM_MMFF94_ENERGY>
48.7553

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.685

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335700498953772242
10465860 250 18262504893607526026
10608611 8 18336823182273261357
108231 29 18409169874617428186
10980938 120 18199472249465198321
12032990 46 18341619153014226278
12251169 10 18343310262401678291
124424 183 18261103033214158119
12696612 119 18341045311002383248
12716301 132 17826207637155563769
12932764 1 18260265274078531279
13140716 1 18410853308618747555
13380535 21 18265902551650733525
14648413 74 18338228366396472049
15219456 202 18336825398328491577
15375462 189 18041283175262757603
15490181 7 17765709505149618428
161256 15 18336267962854537620
16945 1 18341607079855603087
17804303 29 18335146379790805999
17841504 4 18410856581293980785
17844478 74 18186806885252494077
20201158 50 18410010992507203063
20511035 2 18337393862919577631
20715346 28 18188484791625797549
21061003 4 18342461400211017311
21130352 189 18411978044542051337
21501502 16 18339358698983636863
21524375 3 17551509277024262720
22721475 48 18408326557725321047
2334 1 18194678396100860543
23559900 14 18040713658356938454
2748010 2 18336539542437640517
53812653 166 18261109621920629123
5493415 88 18408319977787983362
5902787 121 18334852818538851794
7364860 26 18270965772785046500
74978 22 18271806864793910343
81228 2 17839182913861320856
8809292 202 18259991465623790419

> <PUBCHEM_SHAPE_MULTIPOLES>
286.99
5.45
2.28
0.98
0.69
1.4
0.01
-1.22
-0.49
-1.36
-0.47
0.04
-0.07
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.704

> <PUBCHEM_SHAPE_VOLUME>
166

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$