29942573
  -OEChem-04262419163D

 37 39  0     0  0  0  0  0  0999 V2000
   -6.2200   -0.8575   -0.2067 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -1.2283   -0.2349 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -2.1485    0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943   -0.5446    1.1106 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.7121    0.0136   -1.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -2.2865   -0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797   -0.5642   -1.3091 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9884   -1.1622    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255   -2.5686   -0.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    2.0444    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.1317    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    1.1270   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.7375    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404    0.4531    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    0.8056   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -1.1556    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253   -0.4785   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    2.4143   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    2.7161   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -1.4571    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    1.2697    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    1.5855    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.1857   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760   -0.2670   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.8171    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.5828   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -0.3017    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    1.5737   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    3.1950   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184    3.7199   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -2.4569    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666    3.0156    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    2.4283    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.0686   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    1.0861    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524   -1.4128   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -2.9617    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 24  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  CHG  2   4  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
29942573

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.46
10 -0.6
13 0.1
14 -0.15
15 -0.15
16 0.08
17 -0.01
18 -0.15
19 -0.15
2 1.46
20 -0.15
21 0.1
22 -0.15
23 -0.15
24 -0.01
25 -0.15
26 -0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
4 -0.82
5 -0.82
6 -0.82
7 -0.82
8 -0.82
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 5 6 anion
4 2 7 8 9 anion
6 11 12 13 14 18 19 rings
6 11 12 15 16 17 20 rings
6 21 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01C8E32D00000001

> <PUBCHEM_MMFF94_ENERGY>
79.3656

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.211

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11600001063862910334
10693767 8 18126551539670502423
11524674 6 16917349242639834639
117089 54 17699299763886004134
12166972 35 17748548155811916836
12516196 113 18202002118953267928
12596602 18 14548735118585186558
12616971 3 15626214732696633448
12760667 363 18412548708409554849
12954195 1 18336541621782593069
13288520 33 18410575085343853365
13402501 40 18412827979994397422
13533116 47 18131069376570743864
13673619 4 18343302561341116088
13685833 64 18343021094964324176
13782708 43 18202278108655127398
13862211 1 18408884075114753651
14216079 64 18411981360304257135
14294032 229 17242723196591122389
14347332 77 18335697200666893160
14866123 147 18269281166817000545
14931854 50 18113620041270636450
15131766 46 15767496590660636257
15183329 4 18113614569044042443
15510800 12 18200889421491505358
15927050 60 17907016171430219065
17492 89 17907015428707026871
19141452 34 18201157775622070967
20028762 73 18060700593970846790
20403669 9 18413112757842883934
21130935 74 18130226064105719603
21150785 3 15791736316705449612
21267235 1 18334299790460907617
21279426 13 18334284375892003501
21682296 61 18410015477059604739
21781051 124 17459205108748655915
221357 26 18411138026601546290
23198884 109 15068622677761709509
23522609 53 18124067656118228456
23559900 14 18336262465307513385
23569943 247 18340769243786047155
24771750 20 17103699094795950597
3004659 81 18040152941944857452
335352 9 18407759249176660077
3383291 50 18334856143049819907
4340502 62 14692577623582815092
437815 12 18343585152750581569
444769 64 18410299095351317577
465052 167 18201161043559543940
5104073 3 18060135402075944208
5718773 13 18340201904386059150
59682541 35 18060125550069384722
59755656 215 18259981556907593043
6138700 20 18408321086417241667
86090 222 17417548934057113878
9709674 26 18337391655528264672

> <PUBCHEM_SHAPE_MULTIPOLES>
496.7
19
2.51
0.98
6.06
0.37
-0.02
-12.32
-2.01
-0.06
-0.04
0.3
-0.13
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.479

> <PUBCHEM_SHAPE_VOLUME>
272.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$