46240929
  -OEChem-08092309083D

 61 66  0     1  0  0  0  0  0999 V2000
    3.2717    3.9302    1.1066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -3.3624    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -2.6319   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -0.6824    1.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6452    0.1904    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -0.5038   -0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -0.5794   -0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.2293   -1.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3779    0.2852   -0.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.5745   -0.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8260    0.3612    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.9518   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -0.8122   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.3177    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.2576    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8384   -0.9558    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -2.0570    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0419    1.4669    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456   -2.1211    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.4209   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343   -1.0406    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    1.3615    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.8858   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    2.8669   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0223    0.1097    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -1.4032    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.4013   -1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2368   -0.6436   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.3837   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231    0.2861   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    1.3310   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -0.2017    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5043   -0.0972    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2034   -0.0093    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1968   -0.0884   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5948    0.0874    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5882    0.0082   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2872    0.0960    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    2.2581   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.3768    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    1.0971   -1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    2.2587    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    1.7559    1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -2.9728    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347   -2.0031    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674    2.2399    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929    3.5467   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    2.9938   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    3.2730    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1008    0.0264    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -2.2562    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -4.0404    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.4822    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    2.1659   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464    2.0792   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    0.8700   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6819   -0.0101    2.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6908   -0.1823   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1339    0.1566    2.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1168    0.0080   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9570    0.1824   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 52  1  0  0  0  0
  3 20  2  0  0  0  0
  4 32  2  0  0  0  0
  5 38  1  0  0  0  0
  5 61  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  2  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 56  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 31  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 57  1  0  0  0  0
 35 37  2  0  0  0  0
 35 58  1  0  0  0  0
 36 38  2  0  0  0  0
 36 59  1  0  0  0  0
 37 38  1  0  0  0  0
 37 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46240929

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
23
2
8
19
17
12
22
5
6
21
15
4
16
9
3
18
14
7
20
13
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.29
10 0.14
11 -0.14
12 0.3
13 0.12
15 0.29
17 -0.15
18 -0.14
19 0.08
2 -0.53
20 0.72
21 -0.15
22 -0.15
23 0.14
24 0.14
25 -0.15
26 -0.3
27 0.14
28 -0.18
29 -0.11
3 -0.57
30 0.11
31 -0.15
32 0.54
33 0.09
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
4 -0.57
44 0.15
45 0.15
46 0.15
5 -0.53
50 0.15
51 0.15
52 0.45
53 0.15
54 0.15
55 0.15
56 0.37
57 0.15
58 0.15
59 0.15
6 -0.48
60 0.15
61 0.45
7 0.33
8 -0.57
9 -0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 9 donor
3 7 8 27 cation
5 6 10 11 12 13 rings
5 7 8 23 26 27 rings
6 11 13 14 16 17 19 rings
6 14 16 18 21 22 25 rings
6 33 34 35 36 37 38 rings
6 7 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14

> <PUBCHEM_CONFORMER_ID>
02C194A100000001

> <PUBCHEM_MMFF94_ENERGY>
136.551

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.122

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113897169381396718
10162869 55 17988917890797961335
10165383 225 18410855486441278166
10533779 47 18262247638125750579
11135609 127 11023523823349557610
11456790 92 18342458127509462984
11534866 41 17023179402284004474
11607047 141 14979676530458316758
11966995 178 18272656757824013236
12013929 2 18334294233052677855
12089408 11 17704069586912717839
12522641 24 18341891900516807568
12664476 115 18412541020392208497
12758862 56 16370734764444528649
13560911 43 18335130973901981912
13811026 1 18040435482295003829
14150022 121 18341615859624246785
14251764 46 18113054930969342095
14294032 229 15912783690658878059
14849402 71 18342175605072791640
15065858 18 17894910725298350571
15264996 151 18262231120093285128
15301273 46 17894066299655854421
15392192 104 17632859729272576727
15510794 2 17894914040511917507
15773216 30 13757812373027835965
15840311 113 18411703210449996004
16087824 20 18341896325510022040
16728433 110 18333731326191543021
18608769 82 18186518838902162346
19315958 150 18334018306303801850
19841028 212 15141229993401708633
20105231 36 18261115128211880902
20812841 46 18410855456281581146
21792934 111 17894912936573440957
21792938 169 17916859115265220159
23576562 1 12606818351565008481
24204213 310 17417543440794501417
2747138 104 17676212364173718693
3092352 35 17418091027554198447
3178227 256 18411136935748548122
3383291 50 16950570995268567411
4073 2 17967813895117445962
439807 62 18341895199173620840
4625314 4 18412543228659240551
59682541 35 18040718069641616703
6126387 218 18187366507518936021
6201320 215 12180107758988148079
6691757 9 17418097651021944903
9663363 56 17530963584785242935

> <PUBCHEM_SHAPE_MULTIPOLES>
740.49
36.46
2.6
1.23
70.63
0.9
0
0.94
-10.77
-7.78
-0.58
2.33
0.44
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1660.074

> <PUBCHEM_SHAPE_VOLUME>
392.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
