16398776
  -OEChem-05052421033D

 47 51  0     1  0  0  0  0  0999 V2000
    2.2904    3.0497    1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    2.3780   -1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   -2.1149    1.7400 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.6217    2.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    1.4779   -0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.3978   -1.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    3.9622   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -1.3910    1.6171 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2737    1.7233    0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2770    0.1663   -1.1176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0216    0.5372    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.5214   -0.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -0.3607    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    2.9472    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.1796    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139    2.5115   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.7011   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    3.8414   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -1.8196   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.4451    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -0.6488    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206   -1.5492   -1.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -2.7115   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    5.2422   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046   -2.3351    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204   -2.9571   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740   -1.4446    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -2.3451   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -2.2927   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    2.0415    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    0.4126   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.0508    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.8782    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -1.6953   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    4.6458   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    3.8841    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -0.9680    2.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197    0.0071    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -1.6002   -2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -3.1973   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    5.5025   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    5.2022   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    6.0003    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -2.5424    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254   -3.6450   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -3.0056   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -2.9269   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 27  1  0  0  0  0
 21 38  1  0  0  0  0
 22 28  2  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
16398776

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
11
10
8
9
14
5
15
17
4
13
12
16
6
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.62
11 0.18
12 -0.33
13 -0.18
14 0.57
16 0.57
17 -0.14
18 0.36
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.3
25 -0.15
26 -0.15
27 0.13
28 -0.15
29 -0.15
3 -0.52
34 0.27
37 0.15
38 0.15
39 0.15
4 -0.52
40 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.66
6 0.03
7 -0.66
8 0.91
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 cation
1 6 donor
5 6 12 13 15 19 rings
6 15 19 20 23 25 26 rings
6 17 21 22 27 28 29 rings
6 5 7 9 14 16 18 rings
6 5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FA39B800000001

> <PUBCHEM_MMFF94_ENERGY>
91.1263

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.208

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18124882518824397805
10764073 3 15548576902087894187
11488393 25 18263636428474849480
11640471 11 17483412085662855449
12035758 1 18198902509759507873
12160290 23 17901932054973724958
12422481 6 18200291321752229952
12553582 1 18413674616753975198
12633257 1 17632860823766504523
12714826 92 18337674083739873190
12788726 201 18190201004622880302
13140716 1 18339353059723414112
13149001 5 18048564098175385708
133893 2 18125151890767865543
13690498 29 17984159067361892334
14363568 33 18269829977817029184
14790565 3 17689710187512022068
14844126 61 18050544284505340850
15842332 3 17629763637324423223
17980427 23 15051728690723902227
1813 80 18341902891417713246
20101258 96 18339356371280102544
20505436 4 17410238504539709415
20642791 268 17703789270933462642
20739085 24 18200872984746166882
21033648 29 17202220520848833115
21304303 282 17325735130074883116
23598288 3 18192439579978592638
244849 19 17823687759064392423
24941158 1 17539730144583786915
3380486 145 17916847046337499414
3759504 43 17689153405394628484
4409770 3 17980198586862983615
474 4 17764308740447411473
513202 73 18053113830336963446
59444896 2 17267278756987401464
6786 2 17109059235307403284
70251023 43 18266435737839964135
7097593 13 18059859531794112219
79837 15 17473830524120127608
9981440 41 17408217193671671398

> <PUBCHEM_SHAPE_MULTIPOLES>
553.41
7.91
5.63
1.88
3.28
8.95
0.41
-11.39
2.85
-0.29
-0.79
-1.53
-0.9
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1238.896

> <PUBCHEM_SHAPE_VOLUME>
291

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$