70698664
  -OEChem-04232408303D

 33 36  0     0  0  0  0  0  0999 V2000
   -1.1961    1.2041   -0.1709 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.4405   -0.9030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    3.2024   -0.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.2538    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372    0.9492   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.0391   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.3390   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -1.4204   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -0.4098   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    0.6136    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    2.5752   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.9670   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    2.2082   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -0.3219    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.6127    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.0462    1.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -0.8412   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.1141    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -0.9092   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -0.5455    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -2.4250   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394   -0.7643   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    1.6018    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    3.0711    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -2.9726   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    2.4419   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -0.0431    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   -2.3402    0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    0.2859    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -1.1245   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.1677    2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -1.2445   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919   -0.5984    1.1936 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 11  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  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 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  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
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698664

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 0.33
10 -0.15
11 0.04
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.7
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.02
5 -0.24
6 -0.14
7 0.45
8 0.39
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_CONFORMER_ID>
0436C6A800000002

> <PUBCHEM_MMFF94_ENERGY>
70.6641

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16914519233693052528
10906281 52 18267029349770769933
10989021 7 18337389460504460349
11132069 177 18272931609159319462
11370993 144 17417819378913800426
11552529 35 16916210204159267494
11595378 159 18262219055249790152
11796584 16 16950284018428577579
12035758 1 18263370209776037609
12236239 1 17603873273963708150
12251169 10 18202003243817838115
12553582 1 18334858333187273211
12633257 1 18190200017112640667
12644460 14 18119263984410386625
12714826 92 17822002099689141687
13103583 49 17897475898335822001
13140716 1 18341056319304223873
13965767 371 17625012368417900721
14022349 108 18123746714865739856
14081887 123 18340481158331401944
14178342 30 18128838403491086267
14420673 8 17544746834444217994
14787075 74 17968100892925928000
14790565 3 17616820271962405324
15099037 37 18410009892773840780
15163728 17 11959193924724301915
15209294 21 17417818326842134643
15375462 189 17894912940261720490
15475509 35 17169568491700470603
16945 1 18338515244520954653
17357779 13 18198878418802537837
17804303 29 18202007633068575795
17980427 23 17489590099850187209
1813 80 18114184150748637956
18222031 100 18411979204214967455
19377110 9 18187071863955971664
19784866 170 18341900645081031239
200 152 15864068750370220650
20028762 73 18128261288610072159
20261772 1 18343585152766236622
20681677 274 17900551378251046435
20775530 9 16228601002836480147
21029758 27 18335990843038001341
21033648 29 17704062967856126539
21637258 2 16443349823134763963
21756936 100 14978247349597747664
22112679 90 18270399524122422141
22182313 1 18126859196371444109
2297311 6 18339936930752529038
23366157 5 17825957201870558765
23402539 116 18408319973440489298
23419403 2 16480164835223285445
23526113 38 12613046001945276436
23557571 272 18270411481749074756
23559900 14 18194406580880398694
23845131 108 17333946252778694321
2748010 2 17908719336458263285
2838139 119 14620236257177099763
314173 85 18411417319159896422
33382 64 15936421052147340091
34934 24 18262515880202226409
465052 167 18190194540950294539
5104073 3 18124052354193290627
5902787 121 18188775070905793259
7064713 232 17988938751253690449
7970288 3 18260547844188293082
8863177 126 17316500675917297995
90316 7 18335983073611182001

> <PUBCHEM_SHAPE_MULTIPOLES>
396.65
8.53
2.42
1.28
3.78
2.02
0.26
-4.43
3.67
-1.49
-0.66
0.5
-0.24
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.621

> <PUBCHEM_SHAPE_VOLUME>
206.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$