704519
  -OEChem-05241321513D

 36 39  0     0  0  0  0  0  0999 V2000
   -1.3747    0.7658   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    2.7786   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    2.9059    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.6278   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    1.4953   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    1.6954    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -1.0667    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    1.0234   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7386    1.2371    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.0788    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -1.5337   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783    0.1098    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.7940    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    0.7965   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -2.4386    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184    0.3372    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.3396   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876   -0.3781    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -2.9005   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196   -3.3510    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -1.9033    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    1.9620    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -0.4359    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.2790   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.9653    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.9698   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -2.8112    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    0.1600    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.1644   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218    0.0167   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    0.0148    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -3.6205   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -4.4176    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842   -2.3274    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -2.2239    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -2.3255   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
704519

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 0.33
10 -0.18
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.34
20 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
32 0.15
33 0.15
4 -0.02
5 0.13
6 0.14
7 0.03
8 0.05
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 21 hydrophobe
3 1 2 5 cation
3 1 3 6 cation
5 1 2 3 5 6 rings
6 1 4 6 7 9 10 rings
6 4 7 11 15 19 20 rings
6 8 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
000AC00700000001

> <PUBCHEM_MMFF94_ENERGY>
61.7617

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.13

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270095986974690520
10616163 171 18410576201835156510
10693767 8 17625801027762934159
10759866 29 18189066454899323700
10967382 1 18410575059510628999
11458722 379 18409448063886167466
11582403 64 16620610725185177360
12236239 1 17748829596618785972
12553582 1 18049730907787880495
12633257 1 17917161553881219536
13140716 1 18268154334833208513
13862211 1 18339643442979287303
14790565 3 18338813225601238033
14866123 147 18411985771726729107
15042514 8 18408891762969375355
15196674 1 18410856590016050342
16752209 62 18334844031288718097
16945 1 18410855473609545893
17804303 29 18341613741223317552
19591789 44 18122908633575657387
19784866 135 18410573994058157098
20028762 73 17985834959326994383
20510252 161 18272088258066529049
20600515 1 18343310261948673188
20905425 154 18270403767634818383
21267235 1 18335990834664513267
21634736 98 18043253637770728780
21781051 124 18043273339213230571
23184049 29 18050283970884497661
2334 1 17762337316299178209
23402539 116 18342450431070460461
23559900 14 18341890810302340072
23598291 2 17749398082858788524
23728640 28 18409731746444432915
2748010 2 17978783833948399549
335352 9 18410856590490551095
350125 39 18121782725305532113
43471831 8 18264487278633429411
465052 167 17897186799860881771
5104073 3 18343018913289776184
559249 180 18043527223087591666
56633871 153 18196946676169271867
59755656 215 18338795607344027719
602551 16 18412259524235540824
6437827 68 18267303119676332446
67856867 119 18188773985113037204
77492 1 17676204684476872096
8809292 202 18342175578901554400
9709674 26 18270674406424423480

> <PUBCHEM_SHAPE_MULTIPOLES>
417.23
8.64
3.32
0.89
8.95
1.31
0
2.93
-0.01
-2.93
0
0.71
-0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.617

> <PUBCHEM_SHAPE_VOLUME>
220.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$