116649
  -OEChem-09162600293D

 36 37  0     0  0  0  0  0  0999 V2000
    0.0002   -0.3359    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.2322   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.2300    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -0.4312    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.4311   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.7596    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -1.7596   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.4712   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    1.4712    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    0.1445    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.1446   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.9190    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -2.9190   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7032    2.0472   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    2.0470    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.3837   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8201    1.3837    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.3496   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.8383    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -1.8590    1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -1.8383   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -1.8588   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    2.0006   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    2.0014    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -0.3616    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -0.3615   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -2.9016   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -3.8731    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -2.8843   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -2.9016    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -3.8731   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -2.8845    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206    3.0093   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    3.0090    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    1.8312   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056    1.8312    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
116649

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.6
10 -0.15
11 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.4
2 0.1
23 0.15
24 0.15
25 0.15
26 0.15
3 0.1
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
5 -0.14
6 0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 12 hydrophobe
1 13 hydrophobe
6 2 4 8 10 14 16 rings
6 3 5 9 11 15 17 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>
0001C7A900000002

> <PUBCHEM_MMFF94_ENERGY>
58.1661

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18342172305999526229
10608611 8 18410854360616871812
10616163 171 18337111279788842506
1100329 8 16175942693378262194
11471102 20 18273493460039261660
12173636 292 18261951826479549453
12500047 106 18335699425333248093
12633257 1 18411982433803345634
12654215 9 18343299237315620324
12969540 114 18042664166916481869
13380535 21 18410859862469659680
13544592 145 18265904561843036871
14178342 30 18260824946845214378
14223421 5 18411421743034421978
14866123 147 15963150892351369034
15219456 202 18411982455267703540
15375358 24 18410852161609258625
15635459 17 18342464715999804918
17834074 16 18410579487004628770
17980427 23 17459470142432236812
18186145 218 18192430771148679613
19049666 15 18338237050751564888
200 152 17561077021040020861
20279233 1 18410857663446417121
20510252 161 18410575046678929617
20645477 56 18334014978120709877
20645477 70 17989208109985091470
221490 88 18340496633647650054
23402539 116 17822284751671663208
23557571 272 18335429022629245637
23559900 14 18409165481176899708
2748010 2 18410860974882059239
2871803 45 18197211657964754295
495365 180 17988063522396105153
5104073 3 18336549309435962809
6049 1 18338532883787965828
633830 44 18124020248975454229
69090 78 18410571782466328495
7364860 26 18340765932244149554
74978 22 18341051804839980107
77492 1 15841836637645730097
81228 2 18113906008940790347
8809292 202 18408326587832270802
9709674 26 18411702079913585535
9925002 15 16971673101301018372

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
7.28
3.02
0.94
0
1.94
0
-1.41
0
0
0
0
-0.03
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.965

> <PUBCHEM_SHAPE_VOLUME>
194.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$