10709035
  -OEChem-03252323053D

 34 37  0     0  0  0  0  0  0999 V2000
    0.4768   -2.8406   -1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -0.5947   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3354   -2.2423    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    1.0418   -0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -1.2769   -0.6005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    2.1934    0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.3103    0.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    2.3923   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    2.5816   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    3.1773   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    1.0351    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -0.0197    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.0665   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -1.3512   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.8405   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    0.0500    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -2.3357    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    2.2619    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    1.2206    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   -0.6583    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -1.9932    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.0446    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    2.9331    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    1.7572   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    3.2559   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    4.2509   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    2.7371   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.8534   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -3.3887    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    3.2109    1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576    1.3462    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -0.3131    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -2.7455    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.3323   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 22  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10709035

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.2
11 0.41
12 0.41
13 0.12
14 0.09
15 0.54
16 0.09
17 -0.15
18 0.16
19 -0.15
2 -0.65
20 0.16
21 -0.15
22 0.63
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.37
5 -0.55
6 -0.62
7 -0.62
8 0.07
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 7 acceptor
3 2 3 22 anion
3 4 6 11 cation
6 6 11 13 16 18 19 rings
6 7 12 14 17 20 21 rings
7 4 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00A3682B00000001

> <PUBCHEM_MMFF94_ENERGY>
98.9936

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.822

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341057405878241147
10759866 29 18117281577761550973
10967382 1 18196934585408000017
1100329 8 17331965430761553113
11578080 2 17240474793214664565
11680986 33 17913216360374665127
12035759 4 18265911317984992052
12553582 1 18191883239842611455
12644460 14 18188787143948027816
13009979 54 18270691869893571592
13140716 1 18341615910456225905
133893 2 17678203605032225517
14178342 30 18198346147863704609
14181834 199 18187938290954177540
16945 1 18335711545572649857
17349148 13 18270105834759705861
17492 89 18408605885493424659
192875 21 18411128135128346151
19591789 44 17184480256784149883
20559304 39 18411420643712776296
20645477 70 18187358891708340467
20715895 44 18265889152228781717
21421861 104 18265922253193033505
21501502 16 18411709785496273713
22182313 1 17544201471827589189
2255824 54 18188779469242552164
2334 1 18269840981085001449
23388829 49 18343292678436140911
23419403 2 18051373419140551289
23463225 33 18411699893827609009
23558518 356 18336555949629592289
23559900 14 18409441501244425379
25147074 1 18342749520246225961
2748010 2 17474683745285901421
394222 165 17318721740333121720
4409770 3 17250041429545811844
484985 159 15728348140262354642
5104073 3 18200020721585409018
59554788 191 18337101277105201757
6992083 37 18122354483926109193
7364860 26 18336829792191065048
81228 2 17398691003443071824
90316 7 17900535679817986072
9709674 26 17914332381830600087
9925002 15 17700387441881262478

> <PUBCHEM_SHAPE_MULTIPOLES>
415.22
6.71
3.64
1.12
3.31
1.37
0.17
-2.55
-1.71
-1.51
1.23
-0.48
0.22
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.971

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$