59997476
  -OEChem-04262421343D

 39 41  0     0  0  0  0  0  0999 V2000
    1.9402    2.0492   -0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -0.1461   -0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.3838   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    0.6792   -1.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.2062   -1.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.1716   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -1.2307   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -0.0568    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    0.8767   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.1850    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    1.1619    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -2.2538   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -0.0136   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -1.0942    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    1.2527    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    1.1086    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -0.9441   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421    0.1247    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    0.3696    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1943    1.3002    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   -0.7525   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768    0.5694    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936   -0.3968    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -2.1522    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    2.0735   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -2.4490   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -2.0368    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.1995   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -0.8105   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -1.9722    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055    2.2013    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    1.8533    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392   -1.8213   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5808    0.1952    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    2.1798    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -1.4895   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7562    1.6031    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0810   -1.4530    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1996   -0.1264    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  3  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59997476

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 0.1
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.03
2 -0.11
20 -0.15
21 -0.15
22 -0.18
23 -0.3
24 0.15
25 0.15
29 0.4
3 -0.51
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.49
5 -0.46
6 0.45
7 0.39
8 0.12
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 3 6 7 9 rings
6 13 16 17 19 20 21 rings
6 8 10 11 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
03937D2400000001

> <PUBCHEM_MMFF94_ENERGY>
99.6053

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18412267237770113521
106641 1 18113901593350640664
10693767 8 7997698575570362624
11545043 162 16153701025327510645
11796584 16 14996276998776662785
12236239 1 18131346423451593406
12516196 113 15791731905726635644
12596602 18 18260266334840580001
12616971 3 18335702775666215269
13288520 33 13839983309767421199
13540713 5 18047472511094067086
13668630 136 14923944531047533138
13685833 64 16732986431334122921
13690498 29 9294702283452858473
14251752 14 10375878454700806947
14251764 18 18335984245904943870
14341114 176 18409732841655454621
14341114 328 18131355211081385457
14528608 73 9295286158053493452
14848160 23 16008744710407889172
14849402 71 18269273637438929464
14931854 50 9367351401670885825
15188451 53 16081089294703867979
15238133 3 17703793651816201376
15475509 35 16370991998182794304
15475509 8 18201174191319782516
15510800 12 14635164373713251817
15706992 2 17417538015954483960
17980427 23 18060133288545787621
18222031 100 12540698119837250126
18335252 98 16515404063235581266
190975 80 17603872242628160243
200 152 8430319064832735910
2026 5 14562797816813174944
20281389 69 16988842756836439104
21267235 1 18187922843069721082
21424621 283 15697732432450168347
21623969 137 17603303734982036650
21637258 2 14634867561007145979
221357 26 10087642580754053827
22224240 67 18410854369781884419
23198884 109 10303813185888604377
23559900 14 11819576869199056447
25147074 1 18190742136084039550
2838139 119 16199859592433780081
29717793 49 11169910576282189082
3009799 131 11095879367910886382
392239 28 18339094782381891539
4098825 35 13182476416929523737
465052 167 17530686502568558846
5104073 3 18267019634010784331
5385378 56 17489596614561422662
5718773 13 16081662183544045787
59682541 52 9079121037644752065
7495541 125 15213019354205457174

> <PUBCHEM_SHAPE_MULTIPOLES>
447.54
18.16
1.65
1.32
4.6
0.25
0.16
-2.46
11.5
-0.64
-0.14
0.98
-0.02
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.872

> <PUBCHEM_SHAPE_VOLUME>
243.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$