4105110
  -OEChem-06181302283D

 39 41  0     1  0  0  0  0  0999 V2000
    0.7661    1.3709   -1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -0.9850   -0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -1.8237   -0.4963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580    1.2847    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    1.3978    0.5509 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8528    0.4131   -0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2628    0.2641   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    1.1522    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238   -1.1005   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177    1.2111    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    1.2809   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -1.5617    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    0.7574    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7244   -0.6188    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.2194    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    2.7095    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898    0.2642   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.0118    0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.9079   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -2.1841    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -2.1320   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    0.9155   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3367    2.1702    0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.6493    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -1.1475   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -2.8250   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.2722   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -2.6227    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2368    1.4740    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.9519    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    1.2390    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    2.9362    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    3.4961    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    2.7781   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    1.1956   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.0953    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -0.8681   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -3.1372    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4689   -3.0447   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4105110

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
41
49
4
37
13
19
48
60
73
68
71
55
36
54
24
7
8
63
75
5
57
39
65
32
1
64
29
46
34
44
66
15
26
40
53
50
72
52
17
56
12
70
20
14
9
59
30
61
31
25
69
27
47
35
62
51
16
45
10
28
3
58
38
42
22
74
18
21
43
23
33
11
67
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.15
11 0.57
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 0.37
17 -0.15
18 -0.15
19 -0.15
2 -0.62
20 -0.15
21 -0.15
25 0.36
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.51
30 0.15
31 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.41
5 -0.49
6 0.41
7 -0.14
8 0.06
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
5 2 3 6 7 9 rings
6 15 17 18 19 20 21 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
003EA39600000002

> <PUBCHEM_MMFF94_ENERGY>
77.6447

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.998

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16153432744326685678
12107183 9 18125163727835143545
12553582 1 18338502059329999862
12596602 18 17346596425717777075
12633257 1 16630803330864743875
12788726 201 17489601047067769360
128620 24 13984660338972390859
12892183 10 18268709588062810221
13167823 11 18411981390363623625
13402501 40 18408325458404266434
13533116 47 18341047540433145435
13551218 46 18411982468743546575
13675066 3 18260826042531483553
13955234 65 18269271430062811064
14251758 9 18335977585054415013
14251764 18 18272093803607130049
14251764 38 10663825195191526722
14341114 176 18343304760231982968
14420673 8 18339084774380636607
14617045 38 18334582330057075906
15110567 62 18261110742860238186
15196674 1 18411697698957084267
15250474 111 18128243674357665566
15537594 2 18412262839797806262
17349148 13 17275386512569600845
17804303 29 18413387631317846981
17818456 19 18201726119791152857
17844677 252 18409736161908514641
1813 80 17240198845956003869
19489759 90 13470684837334875695
1979834 28 17489307439204313438
20645477 70 18335417989312046904
21267235 1 18410863156757236915
212916 134 15267344024441659695
2215653 11 18335974303593659175
22950370 63 18334579018615710900
23016692 55 18341060635851838782
23559900 14 18412536639261816088
239999 70 18342742931860897604
2838139 119 9079108943275432658
3004659 81 18334577911184269402
314173 41 18412546492496463484
3421961 26 18411978066444285888
345986 75 18129091238977014850
351380 180 10303810982180199134
351380 3 18335419049789394714
4073 2 18187932853535844562
4214541 1 18411136914073543969
46194498 28 17313107479600818340
465052 167 18272092677946059502
5104073 3 18272373109298328785
54039377 194 18264774251807504742
960060 61 17894919520578690894
9709674 26 18262518224721789114

> <PUBCHEM_SHAPE_MULTIPOLES>
406.38
13.91
2.38
0.89
3.64
0.1
0.08
-4.88
-1.5
-2.03
-0.12
-0.04
0.04
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.359

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$