3371114
  -OEChem-04252401273D

 29 31  0     0  0  0  0  0  0999 V2000
    4.8786   -2.0600   -0.0532 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    2.5588   -0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.9688   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -0.7055   -0.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2322    2.2585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    0.2316   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.9541   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387   -0.1551   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.3707   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    1.7042   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575   -0.3729    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    1.2733    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.3873   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.2997   -1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.2514    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -1.0779   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.7363    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -0.6631   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276   -0.8814   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.9343    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    2.3069    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031   -2.4285   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.1319   -2.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.4896    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -0.9097    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.7761   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   -1.1644   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    0.0261    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.3941    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3371114

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.63
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.55
4 -0.63
5 -0.9
6 0.36
7 0.12
8 0.09
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
6 3 4 6 7 9 10 rings
6 7 9 12 13 15 16 rings
6 8 11 14 17 18 19 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>
6

> <PUBCHEM_CONFORMER_ID>
0033706A00000001

> <PUBCHEM_MMFF94_ENERGY>
67.5674

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18337106860499389260
11796584 16 16732973211604264594
12032990 46 18407479955389136340
12236239 1 17775287201074080263
12363563 72 18335144171971764126
12553582 1 18341897406912807214
12633257 1 15769783476430874547
13134695 92 18340766047976528421
13140716 1 17979631565882264288
13296909 8 16845296003788220105
13544653 18 18407760335022683596
13760787 5 18411421730312940228
14386348 63 17968097555150698755
15196674 1 18411135810150774468
15375358 24 17967809496041812344
15375462 189 18060139872677585976
16945 1 18338238270965544500
17357779 13 18261944206817169717
1813 80 18271822214949192812
18186145 218 17458057162452512957
200 152 18343297072245667935
20279233 1 17821446884681871250
20325693 3 15791732992912653755
20645477 70 18335135401886195422
21033650 10 14274576163940357654
21267235 1 18412269419787703078
221490 88 18047472511025864791
22646028 1 17917990594154341031
23175994 123 18113621205290858205
23402539 116 18412540985699731903
23559900 14 17313099752986261610
26918003 58 18040994059565301890
2871803 45 18260263027963460370
312423 11 18338529551447368684
3286 77 17346871265238748234
34797466 226 16443640068065642238
474 4 17628343080938435904
4921388 177 15936700319473930481
5104073 3 18268985398320380808
573450 72 17132116848909052975
602551 16 15123501570741215142
77492 1 17631740486174008845
83771 10 18342736312593802740

> <PUBCHEM_SHAPE_MULTIPOLES>
362.92
9.43
1.81
1.17
1.3
0.73
0.31
-4.37
-0.4
1.47
-0.11
-1.63
-0.17
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.582

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$