136538516
  -OEChem-06192423323D

 34 35  0     0  0  0  0  0  0999 V2000
    2.4610    0.2558   -1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7861    0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.3485   -0.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.6879    0.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    0.3894   -1.5607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    0.8697   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    2.0699   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    1.2848    1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625    2.4709   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696    1.9071    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    0.6433   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.5782    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.4458    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757    0.3559    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -2.6601   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754   -1.0892    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -3.9185   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.8421   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.9129   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    2.0482    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.4622    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    2.0473   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848    3.5590   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256    2.6791    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    1.1423    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -0.2795   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    0.9104   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    0.8382    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.4175   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281   -1.6636    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -1.1010    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -1.5939   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -4.7022   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -4.2031    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136538516

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.02
11 0.34
12 0.62
13 0.3
14 0.18
15 -0.14
17 -0.3
2 -0.57
26 0.37
29 0.15
3 -0.73
33 0.15
34 0.15
4 -0.57
5 -0.41
6 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 3 donor
3 4 5 11 cation
5 1 4 5 11 13 rings
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0823699400000001

> <PUBCHEM_MMFF94_ENERGY>
22.9117

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17905613194460827517
11265709 11 18050290567780522283
12500047 106 18338508634998835040
12532896 13 18199754652545248045
12553582 1 17977116973709281086
13004483 165 18124019380817008018
13083527 12 17835225024193913744
13134695 92 17552345997152142783
14577589 140 17895756167233729600
15099037 8 18189049949134250270
15309172 13 18265339395681670625
15852999 172 18129380401992605612
15906896 17 18187097156290448747
16945 1 18270696349644557709
18915476 22 17542210269428687941
19765921 60 17700408083800158913
20524608 308 18412543193434208798
20602899 9 17974815476828384407
21339142 149 18059564776546114989
21452121 199 17832975427328913258
21501502 16 18337677537247078268
21524375 3 18189338965873365137
21665056 4 18338229358465267607
22112679 90 18042419065279341764
23184049 29 18267584783161378176
23402539 116 18272074007807704453
23419403 2 17697853106682239337
23559900 14 18267568269397558976
23598291 2 17895204320023612806
23728640 28 18408882901987808738
257057 1 17980195610698664575
2748010 2 18049185296880826559
305870 269 17836085572162405393
3071541 236 18342176639705676985
3086196 2 18340195414479069146
4340502 62 18127137377456969641
532947 4 17620187629406439518
5706482 22 18337952268940225705
5845 1 17555771976130384011
6338986 31 18049160269695221895
69090 78 18335979757701166296
6992083 37 18113337483845804796
7364860 26 17474672746038050213
7615 1 18114186392948699124
81228 2 18268160910185304979
88987 49 18338813263991388036
9709674 26 18272367560227371438
9981440 41 16916205694923199762

> <PUBCHEM_SHAPE_MULTIPOLES>
323.17
5.81
3.53
1.19
8.07
3.92
0.05
-0.14
-1.13
-4.86
-0.05
0.02
-0.39
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.159

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
