519871
  -OEChem-10101915013D

 41 41  0     0  0  0  0  0  0999 V2000
   -1.1700    2.5331   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517    0.1165   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    1.0654   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -1.3333    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387    0.2642   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.2325   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -2.7051   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -1.1663   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -0.2175    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -0.3232    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -0.3255   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    2.3092   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    2.3106    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -3.0015    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -3.0008   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.3120    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    3.1868   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -3.4357   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -2.0402   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -0.3511    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    0.1167    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713   -0.1154    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.4094    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -1.4114   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746   -0.1193   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    0.1154   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.4658   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    3.2299   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.3001   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    2.3056    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    3.2301    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    1.4661    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -2.3709    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -4.0467    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -2.8267    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -2.8252   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -4.0461   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -2.3703   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    3.3248    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    2.7119   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519871

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 -0.15
2 -0.14
20 0.15
21 0.15
3 -0.14
4 -0.14
40 0.4
41 0.4
5 0.14
6 0.14
7 0.1
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
3 5 11 12 hydrophobe
3 6 13 14 hydrophobe
3 8 15 16 hydrophobe
6 2 3 4 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0007EEBF00000001

> <PUBCHEM_MMFF94_ENERGY>
57.9912

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337950189991197806
11578080 2 17024860460218777934
11680986 33 18194394490210077297
12553582 1 18122631539793077899
12759256 9 18340478976673092727
13083527 12 18122589874045950411
13140716 1 18338799047385829138
14022347 108 17329449250194007899
14022349 108 18410562986225652834
14178342 30 18268717293344649721
14181834 199 18337091406964543367
14817 1 14688294003732777558
15309172 13 18192715776604299401
15502708 68 18338793523920619216
16945 1 18410573968087730439
18186145 218 18056768838746697573
193761 8 18266740169079099045
19591789 44 18121513598180832570
19868273 325 17834678188588437407
20028762 73 17264144233925740743
20510252 161 16539315919339746354
20645476 183 17534904396713505028
20645477 70 18411130334531702503
21041028 32 18053401902282356913
21524375 3 18195241354581023238
21650355 55 17541645128593526746
21731228 192 18123467438901215912
23114952 82 18114451267686822621
2334 1 18050568744179917774
23388829 49 18269254816537933162
23419403 2 17610017280087923838
23557571 272 17621035361751533230
257057 1 17904182746654484666
2748010 2 18122073253804322846
3071541 236 17689702478176685120
3071541 250 18196672703914052734
3071541 37 18335699477010005805
352729 6 18049445038959132921
43471831 8 18337389464857203107
458136 41 18193016978244221369
58807428 26 18267009738669768304
633830 44 17986968533754474797
7364860 26 18343018861312272358
81228 2 17186440144755578234
81539 233 18188766270723382727

> <PUBCHEM_SHAPE_MULTIPOLES>
324.29
4.79
3.91
1.22
4.3
2.02
0
-1.37
0
-4.26
0
-0.16
0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.794

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$