5459308
  -OEChem-07312409073D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.9701    3.3443    0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    0.5688   -1.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    3.3802   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    0.3817    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -2.6852   -0.3231 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6991   -0.2150   -1.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0539   -0.2373   -0.2727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1054   -1.5168    0.5865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6839   -1.4517   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.3388   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    1.0847   -1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -1.4810    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9295   -2.7651   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -0.9517    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    1.0388    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.3120   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    2.2128    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.0926   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -3.9537    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.0664    2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.0352    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -0.6085    1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    3.4633    2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495   -0.5728   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.2938   -0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720   -1.5345    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.5241   -2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -1.3427   -2.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.0938   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    1.2019   -2.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -2.4714    2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -0.8262    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -3.5551   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301   -3.0506   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    0.9897    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -4.2674    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -4.7464   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -3.8968    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049   -1.5231    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -0.7119    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.8854   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539    4.3860    2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    3.5291    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    2.6267    2.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -0.9831   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -1.3820    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -0.0686   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459308

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.14
11 0.06
12 0.14
13 0.27
14 -0.14
15 -0.29
16 0.49
17 0.09
18 0.08
19 0.27
2 -0.53
20 -0.15
21 0.08
22 -0.15
23 0.28
24 0.28
3 -0.57
35 0.15
39 0.15
4 -0.36
40 0.15
41 0.45
5 -0.81
6 0.14
7 0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
6 10 14 18 20 21 22 rings
6 5 6 7 8 9 13 rings
6 6 7 11 15 16 17 rings
6 6 7 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
35

> <PUBCHEM_CONFORMER_ID>
00534D6C00000003

> <PUBCHEM_MMFF94_ENERGY>
88.4818

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17912652306239985460
10948715 1 17911524198683126808
11578080 2 17703217512403076808
12788726 201 18339344315038260515
13149001 5 17833788967692415975
13583140 156 17416091029004551266
13681431 1 17689691470069971671
14617773 55 17969239973770735084
14713325 29 18341905060824454302
14787075 74 17539966599861142096
14817 1 14496387086650837197
14955137 171 18193574473980197475
15183329 4 16298679309585482270
16945 1 18339935869468182735
1813 80 17910384318758644814
18393751 57 17333070423743636504
18981168 100 17333086430211022029
19868273 325 18264761232737536087
19930381 70 17264397130200249744
20600515 1 18340779242273830333
20905425 154 17835529588898964021
21524375 3 17839160931954702285
21731228 192 17975975367027545656
22112679 90 18193852654373658439
229495 10 17240470425786993703
22956985 138 16529715572301559290
23419403 2 17255351383280996413
23557571 272 18196912556795000306
2748010 2 15943168995167045042
35225 105 18265039263155796121
427121 178 17695935249092108089
469060 322 14347223319559239098
5845 1 12354640376744370149
5895379 119 17412787065345864419
6442390 28 17984162374132489641
6786 2 17839200527231830507
81228 2 18268968990896475807
84936 31 16973631318419632315

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
4.77
4.1
1.99
7.59
1.17
0.15
-1.07
0.13
-4.56
0.61
0.15
0.28
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.861

> <PUBCHEM_SHAPE_VOLUME>
247.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
