70680218
  -OEChem-04192403093D

 35 36  0     1  0  0  0  0  0999 V2000
    1.3103   -0.6806    1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -2.9694   -0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    1.7152    0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.7904    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.2323   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    3.4549   -0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -0.8482    0.1829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2341   -0.7773    0.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.7487   -0.7304 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5604   -0.6355    0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3900   -1.5235    0.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0215   -1.8578   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    0.7480   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.5364    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.5639    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    1.2861   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2907    0.6030   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    3.0435    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470    2.7758   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -1.5527   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.7927    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609   -2.4360    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.1215   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -2.8460   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.9618   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.7980   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -2.8458    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.0405    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220   -1.2716    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    3.2347    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    3.1776   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774    3.0860   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    3.1240   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    3.7230    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    3.8919    0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680218

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
23
28
9
12
21
30
10
7
19
4
24
26
11
15
6
29
13
20
22
31
14
5
32
16
18
25
8
2
27
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.56
10 0.28
11 0.58
13 0.28
14 -0.04
15 0.69
16 -0.12
17 0.62
18 0.56
19 0.14
2 -0.68
27 0.4
28 0.15
29 0.37
3 -0.56
35 0.4
4 -0.57
5 -0.57
6 -0.68
7 -0.47
8 -0.49
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
04367E9A00000001

> <PUBCHEM_MMFF94_ENERGY>
43.2838

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18265335203640544068
10608611 8 18411136922315059043
10616163 171 18193839464355129553
10967382 1 18410573942223026601
12403259 226 18118684314349469375
13140716 1 18408327704803615651
13897977 150 18411416258530080973
14026960 21 18193841667778444776
14223421 5 18337393836996760165
14250199 8 18341894048169292829
14648413 74 18411703170977619018
14787075 74 16814887106777658914
15375462 6 18339926033845771670
16945 1 18410293575416690539
18186145 218 18126284130267859355
19591789 44 17619351347533197440
21501502 16 18341891900596298699
21524375 3 17912086354742877090
21618674 68 18340485668316224295
23227448 37 18410852200643727301
2334 1 18050567649021409505
23402539 116 17838325286006548662
23419403 2 16328294856256946566
23557571 272 18338528550277169327
23559900 14 18341608170593030542
2748010 2 18337681926223139167
3084891 72 17545881525457472894
44154327 71 17760933243881797100
5939293 188 18194674874470816488
7097593 13 17970041401873432018
7364860 26 18413389821904155156
74978 22 18338518530023567691
7832392 63 17907859505042934481
9709674 26 18411700989171305279
9981440 41 18120649395252857256

> <PUBCHEM_SHAPE_MULTIPOLES>
345.83
6.13
3.93
0.78
2.67
1.92
0.03
1.2
0.17
-2.2
0.3
-0.29
-0.1
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.798

> <PUBCHEM_SHAPE_VOLUME>
196.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$