46912046
  -OEChem-04262404163D

 61 64  0     1  0  0  0  0  0999 V2000
   -2.3959   -0.0021    1.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    2.7202    0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986    1.6312   -0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771    0.5881    0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3820    0.0349    1.1007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4484   -1.1921    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    0.1497   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1535   -1.0428    0.2383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2648   -1.0151   -0.3447 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9950    0.2989    0.0955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3733   -0.2424    0.4305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3429    1.4207    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    0.3670   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1129    1.5581   -0.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0329   -2.2563   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.7675    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -2.2442    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.2406   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -0.9601   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -2.2294   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.5361    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.5991   -1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    0.4785   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    1.4663    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -1.0543    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.1460    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814   -0.2908   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2192    0.0067    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2790    1.0549    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442   -0.9988    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011   -1.0507   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    0.2495    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    1.4355    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130    2.3119    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.7610   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.1079    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -2.5829   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -2.2900    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762   -2.0466   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -3.1638   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -2.2783    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    1.1641   -2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    0.2489   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -0.5943   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -3.1163   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -2.3248   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    2.5015   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.5441    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212    0.5184   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -0.1275   -2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    1.5971   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -0.4290    2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    2.2660    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    1.5947   -0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    3.4797    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088   -2.0130    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -0.8423   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918   -0.9805    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2460    1.7424   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2623    0.5765    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1312    1.5945    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 52  1  0  0  0  0
  2 14  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46912046

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.34
13 0.14
14 0.28
19 -0.28
2 -0.68
20 0.14
23 0.45
24 0.06
25 -0.14
26 0.49
27 0.34
28 0.66
29 0.06
3 -0.57
4 -0.43
5 -0.57
52 0.4
55 0.4
56 0.15
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 7 8 11 15 16 rings
6 13 19 21 24 25 26 rings
6 7 8 9 10 12 14 rings
6 9 10 13 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10

> <PUBCHEM_CONFORMER_ID>
02CBD22E00000002

> <PUBCHEM_MMFF94_ENERGY>
89.9546

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259982700186103680
10411042 1 17979357452765023998
11456790 92 18409449154786788569
11578080 2 16915077754437490914
11646440 116 18272936028696784184
12107698 1 15864070962077821582
12236239 1 17775288244740434251
12516196 113 18272088292341461832
12838862 33 18340188752868800408
13073987 5 18271527485782462561
13140716 1 18268148854359895680
13533116 47 17917430886896200170
14170010 4 18410573993884135409
14251764 18 18408886248020110757
14849402 71 18343306998406466513
15131766 46 15576994110857314295
15183329 4 18341621399698684417
15439362 3 18051971717287515368
15788980 27 17821729459839999112
15840311 113 18114465648102661620
15849732 13 17632857529526069005
18608769 82 18409447020889408187
20157964 124 18341614793538037638
21130935 74 18271247127808991971
21150785 3 15267341833976715947
21267235 1 18340491067375088406
21279426 13 18265894644716305181
21792934 111 18340476768869641712
22149856 69 18269572580463396683
23559900 14 18340199812557495273
23569917 315 18341620295476494966
3004659 81 18259708883004128438
3178227 256 18336839649604759355
335352 9 18410857681137931126
34797466 226 15482673502854674160
34934 24 18341610434499634142
350125 39 18411418415115288521
3545911 37 18411136943700094798
3633792 109 18271810069171731691
4073 2 18114749338580967843
4093350 32 17274826822121765806
4340502 62 18408041805651926310
5104073 3 18262806142370879907
59755656 215 18408605859680772919
59755656 520 16732980960131682171
70251023 43 18054799377509626366

> <PUBCHEM_SHAPE_MULTIPOLES>
561.59
18.07
2.13
1.05
21.64
0.3
-0.27
-2.71
3.02
-1.14
0.04
-0.52
-0.13
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1200.279

> <PUBCHEM_SHAPE_VOLUME>
307.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$