155806
  -OEChem-04252400563D

 37 38  0     0  0  0  0  0  0999 V2000
    3.4710    0.3358   -0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -3.3114    0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    0.2194    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    0.6127   -0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -1.4994    0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.5008   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    0.6101   -0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.9997   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    2.9839    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.0190   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -1.2793   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.1392   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.7209    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    2.8921    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -2.1497    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.3343   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -2.2897    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -0.2244   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073    0.3346    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    2.2211   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    2.1229   -1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    3.9993   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    3.5085    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    2.7452    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    1.7728    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.9500    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    3.0276    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    3.6930    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -2.3617    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -3.3073    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -1.7854    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -2.3283   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    0.4972   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -1.1921   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    0.6779    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -0.6361    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874    1.0671   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155806

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.29
11 -0.24
12 0.69
15 0.71
16 0.01
17 0.3
18 0.46
19 0.28
2 -0.57
29 0.27
3 -0.56
4 -0.42
5 -0.42
6 0.03
7 -0.57
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0002609E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.5168

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18125446302164946428
10967382 1 18408882940811026854
1100329 8 18338516443049029618
11471102 20 18334854996372133455
12507560 14 18342456993754153783
13132413 78 18270117890369396029
13140716 1 18336824320223174147
13464514 151 18127417975653683748
13878862 14 18263628590898285749
14178342 30 17975971291298520037
14790565 3 18336278936892456028
15042514 8 17546165203746891402
16945 1 18334846238511635398
18186145 218 18340204197708418669
20510252 161 18122331390546101050
20559304 39 18410860923611522453
21041028 32 18195244421118951399
21524375 3 17982444103403421469
2334 1 17903916999879446399
23419403 2 15083168005595841270
23558518 356 17907293604520808263
23559900 14 18195540414267557724
25 1 18338518667514950524
2748010 2 17397550187352187102
350125 39 17758969503208269934
352729 6 17183054185818280007
474 4 18196083563677555409
49207404 50 18044105772372755875
5104073 3 18337964463196359611
53812653 166 18337106882032215556
58807428 26 18192694859986857248
5895379 119 16055780680095032601
7364860 26 18412257367528974878
7471813 234 18058425670095002317
7832392 63 18271240628979647519
81228 2 16967145840677929111
84936 182 18128252492199557745

> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
6.67
3.63
0.93
10.75
0.73
-0.01
-0.08
-1.14
-3.5
-1.18
-0.04
0.35
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.051

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$