3240665
  -OEChem-04192422223D

 32 35  0     0  0  0  0  0  0999 V2000
    3.0111   -2.0185    0.0267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -2.1218    0.0238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389    0.6054   -0.0127 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.2780   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -1.6074    0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    0.2115   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.7820   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2109    1.9131    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598   -0.6107    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186    1.8961   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.6127    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    0.5125   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -1.0228    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -1.0680    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -0.7516    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.4137   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741   -0.7107    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560    1.6627   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004    0.5383   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5531    1.7109   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0553    0.8495   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    0.9136   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.8842    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    1.8031    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   -0.8626    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682   -1.3611   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947    2.2935   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    2.5478    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -2.6261    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643   -1.6219    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    2.5850   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    2.6730   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3240665

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.18
11 -0.14
12 0.05
13 0.46
14 0.46
15 0.04
16 0.23
17 -0.15
18 -0.15
19 0.19
2 -0.08
20 -0.15
29 0.4
3 -0.19
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.57
6 -0.57
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 donor
3 4 5 13 cation
3 5 6 14 cation
5 1 4 11 12 13 rings
5 2 6 14 15 16 rings
6 15 16 17 18 19 20 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
003172D900000001

> <PUBCHEM_MMFF94_ENERGY>
28.6838

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.044

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186801422180947712
10411042 1 17689717889011096739
10595046 47 18413668015494274631
11089746 13 18342733031602675094
11595378 159 16878491359094829572
12107183 9 17689997834419027760
12236239 1 18201718452947130878
12390115 104 18128831759145284145
12403259 415 18113896005640217941
12596602 18 17022903483839667080
12730499 353 18410019827376445274
12788726 201 17417817175690621273
13167372 99 18341614763436304544
13402501 40 18410572889982880556
13785724 45 17834392316251823594
14251764 18 18187640319952016442
14341114 176 18408610257463396972
14528608 73 18342174483616283334
15183329 4 18343308041887528088
15188451 53 15864646084453986323
15196674 1 18410855468723371144
17834072 33 18342454846212314502
17844677 252 18269845219906375819
20157964 124 18412262800942387063
20281389 69 18260264135717019044
20645477 56 18335421261913635007
20645477 70 17632022940461805614
21236236 1 18341331197544035855
21267235 1 18410582772691806306
21315764 268 18333725797661622532
21652331 79 18408884027348159781
221357 26 18131069316362138552
23198884 109 16415484844022295091
23227448 37 18341048613900864495
23272321 79 18410575097917232965
23402539 116 18343295985408114687
23402655 69 18343018904557526478
23559900 14 18342451586263760136
245318 6 17099479104801806004
26918003 58 10881400937030405423
2838139 119 18412537700049880605
29717793 49 17417819422374968510
300161 21 18409162216553465718
3004659 81 18409730643381324424
335352 9 18411139122340777718
34797466 226 17918000476842298045
351380 180 18410292514501369292
351380 3 9583523105104644124
3545911 37 18409731754965438206
4073 2 18041002890567130794
4214541 1 18410575088968595718
4325135 7 18272085011698396679
474 4 17822295720896655580
5104073 3 18261396611519440563
542803 24 17632298964554778675
54446538 1 18412543189018117120
59682541 35 18260559944096550761
59755656 215 18411706452796785630
59755656 520 17530962505525313618
77779 3 18410856551066004051
8272917 22 18341614785539141822

> <PUBCHEM_SHAPE_MULTIPOLES>
397.07
15.22
2.2
0.62
1
0.06
0
-6.22
-0.21
-0.56
0.05
-0.1
0
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.938

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$