5918804
  -OEChem-05052405033D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.3099    1.4641   -0.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -1.0408   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054   -2.3580    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    0.4648   -0.3923 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2424   -1.6481   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    0.7198    0.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.2511    0.7181 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231   -0.4636   -0.4103 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8906    0.4242    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    0.1736    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.3529   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051   -0.7673    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526    1.4385    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -0.8867    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -0.1647   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8286    1.5881    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    1.1448    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.1806   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930    1.0666   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    2.0011   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850   -1.3718   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.8029    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    2.4634    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -1.7030    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    2.3371    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.6203    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    1.9614    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -2.2118   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    3.0384   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357   -1.6991   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5918804

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.42
11 0.03
12 -0.14
13 -0.15
14 -0.15
15 0.13
16 -0.14
17 -0.15
18 -0.15
19 0.54
2 -0.65
20 -0.14
21 0.71
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.52
5 -0.52
6 -0.46
7 -0.49
8 0.91
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 acceptor
3 2 3 21 anion
6 10 11 12 16 19 20 rings
6 9 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
005A505400000001

> <PUBCHEM_MMFF94_ENERGY>
72.8026

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.972

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18334296453123618876
11089746 13 14129059248730872126
11315181 36 18131071528038090177
11524674 6 16415479372355650495
12107183 9 17542498340947222496
12166972 35 18114186362620476220
12236239 1 17821727226245989218
12616971 3 14620790526648388696
13167823 11 18412260631725296658
13288520 33 18413388752852813901
13668630 136 17346601880536953710
14251718 22 18408605864086380060
14350574 20 18343303686474282864
14528608 73 18186523215684697180
15183329 4 18260547775926842330
15196674 1 18410572898604177937
15348495 7 9006763286028479374
15788980 27 17703785916558774836
15961568 22 17677612132781805812
17844677 252 18341618135054404945
1813 80 14620798214687386544
18681886 176 18412541038057010704
18927931 339 18334018306994631899
19489759 90 17967813851381295427
200 152 17918274242500470248
20645477 70 18202286892459509182
21054139 6 18040151842428163138
21150785 3 16950285147630130538
21267235 1 18334860563219266235
21623969 137 17418098719434287606
21709351 56 18334572451515952148
221357 26 18412259545140983264
22393880 68 18335978679859397946
2297311 6 18409731777068126129
23402539 116 18260545619299313253
23522609 53 17985016848685532617
23557571 272 18411704283353030141
23559900 14 18411974775972017937
29717793 49 17704076162233360764
3004659 81 18408601453249964752
335352 9 18408880742853355925
3545911 37 18335138665934759241
4073 2 18187370930137973490
4214541 1 18410573972614936345
5104073 3 18413666902870892625
542803 24 16370725920120188608
59755656 215 18408884018705763518
59755656 520 16153714202144769769
7062679 117 18334858324950467683
7495541 125 17917990615834899632
77779 3 18410572877197874273

> <PUBCHEM_SHAPE_MULTIPOLES>
387.88
16.45
1.91
0.77
9.29
0.06
0
4.63
4.01
-1.71
0.03
-0.18
0.04
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.32

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$