6278000
  -OEChem-04252417193D

 31 33  0     1  0  0  0  0  0999 V2000
    0.0596   -0.6694    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -0.5139   -0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577   -0.4434    1.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    3.5152   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067    2.5239   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    0.3074    0.9557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4071    1.4541    0.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7605    1.6814    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    1.4204   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.2520    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    0.1256   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -0.8537    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -0.1366   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -2.0817    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   -1.3713   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -2.3410    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -1.0665   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -1.2985   -2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    1.8096   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.8586    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    2.2464    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.6074   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.8412    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -1.5754   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -3.2979    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120   -2.0169   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590   -0.3679   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    4.2877   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.7215   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -0.3595   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.9813   -2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6278000

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
25
16
6
19
30
10
29
7
26
14
17
24
22
8
21
11
15
23
3
20
2
18
5
27
28
12
13
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 0.72
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.28
19 0.1
2 -0.43
20 0.1
21 0.1
22 0.15
23 0.15
24 0.15
25 0.15
28 0.4
3 -0.57
4 -0.34
5 -0.51
6 0.15
7 -0.1
8 -0.2
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 anion
1 5 acceptor
6 11 12 13 14 15 16 rings
7 1 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
005FCB7000000001

> <PUBCHEM_MMFF94_ENERGY>
47.5814

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15295128631435888224
11578080 2 17987777649494872377
12202030 40 16986596334765245006
12400797 292 18268428108321712126
12553582 1 18337399248772143466
13083527 12 18126254585256317882
14181834 199 18192132992375717592
14787075 74 17773874393020273616
14817 1 9326387952968306969
14863182 85 17556557057360659190
15852999 172 17760076715565117560
15906896 17 17614283260317534677
16945 1 18262243321071298144
18186145 218 16805610226415391611
200 152 18261394382521298214
20361792 2 18411702049801146623
20388580 30 18342729758732380143
20645477 70 18263641934775754055
20671657 53 18409440371599636607
21634736 98 18270402831347882526
21731516 1 18272088275272420807
22112679 90 18197801919715054344
22802520 49 17894625981097147365
23114952 82 17895758524964962925
232386 152 16988842813061540231
2334 1 18189634760439566448
23388829 49 18342186548290193976
23402539 116 18338803312631498314
23419403 2 15293164933959707368
23598291 2 18200329787231230357
238 59 17974272520206402943
2748010 2 18261685761687091544
34934 24 18046080271554211448
4175511 376 18116418431090068014
427121 178 8357127986091687437
449060 23 18130235852188416134
53812653 217 17758684338918130932
6338986 31 18339070484934284822
6438718 38 17980776938627365121
81228 2 17973157323236950456

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
5.64
2.8
1.66
2.47
1.92
0.22
-4.78
2.41
-1.04
0.79
1.41
-0.29
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.637

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$