35370
  -OEChem-06302404483D

 32 33  0     1  0  0  0  0  0999 V2000
    0.9179    0.5315    1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340    3.2516    0.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.8368    0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002   -0.0735   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.5506    0.2031 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.0751    0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -1.4472    0.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937   -0.8733   -0.1225 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7139   -0.6970   -0.2456 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.1125   -0.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4293   -0.6519    0.3715 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -0.7776   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.9803    0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7880    2.3039   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    0.7051   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -1.6939    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552    0.9375   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.2184   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    2.2977   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    0.2740   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -1.5024    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.2222   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -1.8182   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    1.1458    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645    2.2269   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    2.6841   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.5458   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -2.2562    0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    2.8968    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504    2.3326   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    3.0728   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431    2.5525    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
35370

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
46
42
53
24
26
36
43
4
41
52
10
37
48
47
6
50
49
35
30
40
23
45
33
51
34
25
20
9
19
54
32
16
21
7
39
15
44
12
31
2
28
8
11
3
5
13
27
17
29
22
14
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.25
11 0.58
13 0.28
14 0.28
15 -0.04
16 0.69
17 -0.12
18 0.62
19 0.14
2 -0.68
27 0.15
28 0.37
29 0.4
3 -0.57
4 -0.57
5 -0.47
6 -0.56
7 -0.49
8 0.69
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 donor
5 1 10 11 12 13 rings
6 5 7 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00008A2A00000001

> <PUBCHEM_MMFF94_ENERGY>
37.9199

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18411134710955514858
10608611 8 18339078310575733705
12236239 1 17240484688861673911
12403259 226 18410289250695638901
12403260 363 18411412917261536351
124424 183 18411140233914335238
13134695 92 17418086637812804544
13140716 1 18266470978088540043
15042514 8 18262806301860448827
15099037 51 18410293596812327807
15196674 1 18337954601360460549
15219456 202 18268993257340307523
15375462 6 17978512262501505358
16945 1 18341066154362613211
17802600 8 18409164407303317453
17804303 29 18408608079835967183
18186145 218 18410566280592214229
200 152 17275101721862267999
20233049 118 18261955150541370164
21267235 1 18409457980944522347
21501502 16 18268996560265110095
21524375 3 18187365385767723523
221490 88 18265058109751716050
23175994 123 17632300064182496696
23366157 5 17969780976890121348
23402539 116 18270112414153861252
23557571 272 18271532983899595476
23559900 14 18340761645423423304
23622692 118 17985817357664415398
2748010 2 18049728713354737995
3004659 81 18115029585672012334
3084891 72 18195524796752832834
3286 77 18408884057270525997
335352 9 18410293605871403831
350125 39 18408609141294444761
351380 180 18412541020481431103
5104073 3 18339082704279721203
58051976 100 18334575771599862351
69090 78 18342453759955087639
7364860 26 18269273633196098808
74978 22 18408885178246265010
81228 2 17842018597509862296
8809292 202 18409452522067482515
93112 12 18409450327270421007
9709674 26 18194399115915936459
9981440 41 17103983868317755572

> <PUBCHEM_SHAPE_MULTIPOLES>
342.63
8.65
2.61
0.77
3.71
1.22
-0.02
-1.24
-1.16
-0.47
0.32
0.15
0.07
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.297

> <PUBCHEM_SHAPE_VOLUME>
193.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
