1767171
  -OEChem-04262406363D

 34 34  0     0  0  0  0  0  0999 V2000
    3.8199    1.2892   -0.0130 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9836    0.8115    0.3334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.7795   -0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.8526    0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    1.2265    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -1.0307    0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -1.4670    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -0.2344    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -2.3861   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -2.2827    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.1141   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.2372   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228    2.1150   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    1.7010   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -2.2021    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    0.2894    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630   -2.5848   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176   -1.1978    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -2.7622   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -3.2470   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -1.8422   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.6645    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -3.1441    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -2.6538    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021   -0.9679   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    3.1953   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.0383    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -3.0164    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7361   -2.0344    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    2.2221    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -1.2108    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155   -1.7896   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.7780   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -3.4909   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1767171

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
68
12
77
28
66
63
56
38
76
57
71
39
40
49
32
58
72
21
51
14
70
60
6
74
20
59
67
48
24
73
65
42
11
30
41
47
53
17
62
8
26
44
18
45
36
50
5
52
13
69
31
35
43
22
64
23
29
78
4
10
54
19
46
2
27
33
3
15
61
25
34
16
7
55
9
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 -0.15
12 -0.09
13 -0.11
14 0.72
15 0.3
16 0.5
2 -0.38
25 0.15
26 0.15
27 0.37
3 -0.57
30 0.37
31 0.37
4 -0.43
5 -0.43
6 -0.73
7 0.18
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
3 7 9 10 hydrophobe
5 1 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
001AF70300000001

> <PUBCHEM_MMFF94_ENERGY>
23.5484

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.094

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18269843171418375159
11725454 13 13480858696000102830
117890 22 18272099253156212134
12410352 35 18409443657228746323
12553582 1 18262798449947607474
12555020 224 18339634561034041535
12596599 1 18200325328744226794
12633257 1 18270689662375177099
13167823 11 18411702114568463083
13255334 9 18410580595127666914
13533116 47 18202565060258719585
13911882 115 17845938412630235950
14576447 43 18267021841602719308
15196674 1 18411140259731572835
15352361 1 18410575084753068015
15537594 2 18263945330832806059
17492 89 18341617065787260095
1813 80 17312828173340271533
19141452 34 18412547587723900729
20281475 54 18410576192796738033
20291156 8 18410012147752990523
20403669 9 18337956662401729527
20621476 51 18120922915676562826
20645477 70 18409731750654679124
20681651 13 17773887569990162499
21054139 6 18194123147472350076
21315759 227 17825666918037496739
21673915 165 18341611580907696982
221490 88 18336556000799726514
22485316 2 18410293627088160377
235170 7 14635164394766328371
23559900 14 18342737412221728600
314173 41 18336553720187935874
4283 87 18335695044293143659
5104073 3 18413393154888273169
556388 4 18337385071159017363
5902787 121 18192710047508011336
633830 44 17168146758446086921
9709674 26 18335427923255002019

> <PUBCHEM_SHAPE_MULTIPOLES>
336.74
10.53
3.32
0.95
7.4
1
0
5.72
0.3
-0.4
-0.57
-0.26
0.58
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.784

> <PUBCHEM_SHAPE_VOLUME>
207.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$