53316380
  -OEChem-04262404413D

 38 40  0     1  0  0  0  0  0999 V2000
   -0.8531    0.1761   -1.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    1.5039    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.8742   -1.8824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.1790    1.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    0.2898   -0.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6043    0.7522    1.0638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9973    0.3760    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -1.0235   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    0.0900   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890    1.3144   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353    0.3238    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496   -0.2429   -1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -1.2801    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -1.9640   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461   -0.0209    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.3001   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -2.4772    1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -3.1611   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -3.4177    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102    2.4565   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    2.5517    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.1973    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    2.4043    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    2.4006    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    0.5501    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -0.4600   -2.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -0.5567    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.7867   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -0.0684    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537   -0.5629   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -2.6727    2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -3.8923   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301   -4.3484    0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    3.4348   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    2.1322   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    3.2728    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    1.5758    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.8571    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316380

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
11
7
2
10
4
5
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.28
23 0.36
24 0.36
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.99
5 0.48
6 0.41
7 -0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 1 5 6 7 9 rings
6 7 9 11 12 15 16 rings
6 8 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032D8B1C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.4488

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15433924369598053984
11578080 2 17605562037349906268
121448 382 17912362327344092767
12363563 72 17899415294533737051
12553582 1 18122635946260718671
12592029 89 18187638158839895376
12707595 3 18044098960280778627
12788726 201 16891167383785393746
12839892 36 17972317579652268803
13083527 12 18338219475808706250
13140716 1 18338517555598611650
133893 2 17969527938612042800
13681431 1 18189060797926241150
14181834 199 18335699420927641087
15309172 13 18189616231713735756
16945 1 18041001786185269013
17138139 8 17409899837341181727
1813 80 18124886646261979102
18915476 22 18262502737280586653
19784866 34 18270682103043209001
20197701 30 18194114342530748176
20361792 2 18045508512696757855
204376 136 18192151714122524940
20645477 70 18334846200553495839
20671657 53 17969504797264981091
21054139 6 18053936540265329719
21421861 104 18270413680556214937
21524375 3 18196373838746713732
21731516 1 18046636598631210243
22112679 90 17561076991122786885
23419403 2 17533750772819023958
23557571 272 17472691430675554094
23559900 14 18197776600845836723
298252 57 16987730171476199540
394222 165 18201446899397426779
404807 78 17179372978736483383
4340502 62 18265346165093103963
59755656 520 18196087966261711708
633830 44 18129117764642747940
7364860 26 18411987935767208070
81228 2 17329704323795454640
81539 233 18260831548283645468
84936 31 18408603664651804502

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
6.49
3.48
1.53
4.92
1.5
-0.03
-1.56
0.97
-5.89
0.04
0.32
-0.06
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.546

> <PUBCHEM_SHAPE_VOLUME>
221.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$