441278
  -OEChem-04252413033D

 48 50  0     1  0  0  0  0  0999 V2000
   -4.3985   -2.3392   -1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011    0.9758    0.2304 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1019    1.3531   -0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4929    2.2573    0.2691 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4861    1.4019    1.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0792    0.8568   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    0.2690    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.1210   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.1715   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700   -0.3899    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    2.1932   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    2.9724    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    0.3435    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8089   -0.5640   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922   -1.5301    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.6997   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -2.1805    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.1635    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.9818   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   -1.0911   -1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -2.3027    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    3.0599   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    2.0499    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    1.7135   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    0.1639   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    0.6971    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -0.4966    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.8314   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.0260   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    3.1394   -2.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    1.6743   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    2.4286   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    3.5029    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820    3.7213    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    2.2881    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    1.0009    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -0.5921    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.2271   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6807   -1.9176    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -3.0622    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    1.0890   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024   -3.1030   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5568   -1.5734   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -0.1059   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.6798   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -2.5763    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -3.0925   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -2.3192    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441278

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.14
13 0.41
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.29
19 -0.28
2 -0.81
20 0.14
21 0.14
3 0.14
38 0.15
39 0.15
40 0.15
41 0.15
42 0.45
5 0.27
7 0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
3 19 20 21 hydrophobe
6 2 3 4 5 6 9 rings
6 3 4 5 7 8 10 rings
6 8 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0006BBBE00000001

> <PUBCHEM_MMFF94_ENERGY>
59.4304

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.962

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18339359653204750934
11578080 2 16270771542853569697
12035759 4 16733252491483167722
12363563 72 18340492265127664406
12633257 1 17274562965106184971
13103583 49 17417547902595022867
13134695 92 18055070128152984565
13544653 18 18339927124835646802
13583140 156 14045746963350388074
13631057 29 18409731764336555878
13911987 19 17470183903908526316
15475509 8 18260820506655950879
16752209 62 17895460471319440066
16945 1 17677591181709100601
17357779 13 18261670462760550762
20775530 9 18120940765534673866
20871999 31 17749390351928029390
21033648 29 12103305792669332882
21069387 34 18055631974252474531
22620623 9 18261663805608422805
2306618 200 15122931895017096960
23419403 2 17845068827285681977
23559900 14 18334849554791208308
27216 239 9294994774254986446
2838139 119 11530747237266345750
3027735 51 18335419011071755987
4072396 5 15051464868120760811
463206 1 18267018538736984615
474 4 7925372734859381431
484985 159 18058735684612605382
4921388 177 18262809449796318958
59755656 520 18122621657231611813
633830 44 15648192755150098070
90316 7 14261348055093762410

> <PUBCHEM_SHAPE_MULTIPOLES>
421.32
8.19
2.85
1.68
12.03
0.25
-0.01
-6.9
-2.57
-2.5
0.2
-0.68
0.35
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.123

> <PUBCHEM_SHAPE_VOLUME>
235.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$