6969560
  -OEChem-04252422463D

 39 41  0     0  0  0  0  0  0999 V2000
    2.2807    1.8421    0.3237 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    2.7917   -1.2832 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -2.4248   -0.4013 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8697   -3.0571   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -1.0683    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.3776    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    1.0281   -0.3893 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285   -0.3079   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -1.1349   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609    0.9245    0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -0.2672    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    1.8703    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    1.0949    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.6964   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    0.3488    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543   -2.1488   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.3481   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509   -0.1070    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -0.0872    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184   -1.2859    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    1.1294    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3131   -1.2674    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812    1.1478    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9944   -0.0507    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -0.9373   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    0.0222   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -1.8455   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -1.7042    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299    0.5930    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030    1.4676    0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    2.4246   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    2.6010    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -0.5341    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    1.7296   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026   -2.2413    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.0835    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8687   -2.2003    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126    2.0947    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0804   -0.0363    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6969560

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
2
4
10
7
3
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
11 -0.18
12 0.18
13 -0.14
14 -0.23
15 0.1
16 1.03
17 0.5
18 0.54
19 0.09
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.9
33 0.37
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
5 -0.57
6 -0.49
7 -0.49
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 3 4 16 anion
5 1 11 13 14 15 rings
6 19 20 21 22 23 24 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11

> <PUBCHEM_CONFORMER_ID>
006A58D800000001

> <PUBCHEM_MMFF94_ENERGY>
69.9701

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.898

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335974372846314864
10411042 1 17909271283244484094
10595046 47 18272651243022727531
10835480 77 18338510847076226461
10906281 52 18041579003856712068
11315181 36 18272653463821669001
11421498 54 16558478491425319818
11646440 116 18187656812173201001
11719270 70 18342172259198179538
11963148 33 18333725836433035426
12107183 9 17623863322969301041
12236239 1 17704071802572166093
12516196 113 18410855473388064801
12596602 18 17561086916797424723
12730499 353 18413108351496666442
12838862 33 18340187661757255032
13073987 5 18341337700218922105
13383665 225 18043269963026357116
13402501 40 18335420174970196714
13533116 47 18059857242243805595
13685833 64 18335142011967237273
14251764 18 18342460357346432193
14790565 3 17759811738117284900
15183329 4 18410855439270647145
15196674 1 18410856538666385851
1813 80 17313109627168959653
21033650 10 16154838899386961685
21197605 99 18268433601759495951
21267235 1 18408610257437205132
21521721 280 18201155555171640440
21623969 137 18411139138428389559
22224240 67 18343013437116737360
22956985 138 17608074387793424186
23522609 53 18045249113863128636
23557571 272 17676769764612721108
23559900 14 18340199804247356521
239999 70 18202290177961921438
3004659 81 17822012020932057660
335352 9 18413110572343002862
33824 294 18411136926847565610
350125 39 18411136940070239996
3545911 37 18412263939245649641
3633792 109 18342737365673348961
4073 2 18260271888581550659
4093350 32 17060341799700894198
42630746 31 18272654537146644486
4325135 7 17894915139791449828
4340502 62 18272650164758946404
5104073 3 18267574720332988464
5486654 2 18340773723372755924
59755656 215 18410296887247802518

> <PUBCHEM_SHAPE_MULTIPOLES>
474.04
17.55
2.58
0.78
13.42
0.47
-0.08
0.53
2.83
-1.44
-0.63
-0.15
-0.25
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
995.207

> <PUBCHEM_SHAPE_VOLUME>
267.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$