5090
  -OEChem-04242409033D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6836   -0.2785    0.0024 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    2.9316    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    1.3377    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    0.1136   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030    0.1465    1.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    1.4752   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    1.0480   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725    0.7146    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    2.9153   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.2312   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.7419    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    0.8147   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.8689    1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.6516    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.4076   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.4618    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.4420    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.4308   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029   -2.0549    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -2.8308    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -2.8198   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -3.5197   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229    3.4640    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    3.3982   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.9457   -2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137    1.0426    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358    0.2267   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    0.3241    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -0.9190    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.8993   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729   -2.4064   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -2.4406    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -2.3666    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -3.3759    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -3.3564   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -4.6011   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5090

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.2
10 -0.01
11 0.03
12 -0.15
13 -0.15
14 0.71
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.43
20 -0.15
21 -0.15
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.15
4 -0.65
5 -0.65
6 -0.17
7 0.03
8 -0.01
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 6 8 9 14 rings
6 11 17 18 20 21 22 rings
6 7 10 12 13 15 16 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>
1

> <PUBCHEM_CONFORMER_ID>
000013E200000001

> <PUBCHEM_MMFF94_ENERGY>
55.2398

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.466

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846213324252982388
10616163 171 18410578392157636294
107951 10 18041570117954641795
11370993 144 17346333578393822538
11405975 8 18342175579191984480
11552529 35 17917432089592304538
11578080 2 17773873288960497425
12035758 1 18270982210305033091
12236239 1 17603591785511790837
12363563 72 18122623018298121567
12500047 106 18339919307974354860
12553582 1 18049734215039363927
12616971 3 17095521782396309904
12633257 1 16987736747039636963
12714826 92 18200607984952526832
13140716 1 18340492291251091137
13257819 101 16517642544292930989
13583140 156 17917418848735476288
14844126 61 18410847797917614379
14866123 147 18410857690140088883
15042514 8 18409173233872365971
15099037 8 18188777274202904284
16752209 62 18261940921794577985
20645476 183 17822293449091337465
20681677 155 18408321060177972240
21133410 52 16329330738286616974
21452121 199 18048312541972110512
21731516 1 18050294970464619231
23402539 116 18342448198014955901
23419403 2 13755214364795574999
23503958 8 18336262426995413234
23557571 272 18270953665140442216
23559900 14 18342454812643847448
23598288 3 18043271174243342185
23728640 28 18409731738218404235
4015057 19 17774138172215078144
44062 13 18340772555173650670
4921388 177 18334014994931086626
5281201 14 11674879953620025794
5309563 4 18050009097046804563
5364581 5 18126827499903904704
559249 180 18119243970279388786
5924683 9 18271234001987599478
602551 16 18412260632215757712
633830 44 16878518843202070464
7970288 3 18048320234301697442
81228 2 18339915039399283537
9709674 26 18343023255301381750

> <PUBCHEM_SHAPE_MULTIPOLES>
433.12
9.36
3.52
1.27
12.59
1.39
0.01
2.48
-0.05
-5.01
-0.01
0.36
0.39
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.9

> <PUBCHEM_SHAPE_VOLUME>
239.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
