69057465
  -OEChem-04242422133D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.7521    2.2051    0.2822 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    0.1131   -0.0268 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070   -0.9979    0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358   -0.1805   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079    1.9963    0.2428 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    0.9948    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -1.2717    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    0.3325   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -1.8531   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    0.6905    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640    0.5327    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    0.0453   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626    0.9219   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -1.3036    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    0.4498   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -1.7760    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -0.8992   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.2234    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.9443   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -1.9125    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -1.2964    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    0.2634   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    0.9575   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -2.8445    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -1.9892   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8286   -1.4117   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162    1.9764   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -2.0049    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    1.1307   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022   -2.8262    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609   -1.2672   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69057465

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 0.18
10 0.6
11 0.33
12 0.05
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.82
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
4 -0.57
5 -0.51
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
041DBBB900000001

> <PUBCHEM_MMFF94_ENERGY>
35.7898

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340488867750679894
10968037 39 18409732871736082598
11045515 52 18113900442162957109
11806522 49 18408324389157194116
12032990 46 18411701002008454993
12107183 9 17690280408828225426
12555020 224 18411125958071005655
12596602 18 14836113377483896534
13167823 11 18409728465084117831
13288520 33 18412546500606408621
13544653 18 18408611365496381089
13690532 89 18412825789428986709
13740256 8 18411420647896824315
13862211 1 18341608222137861039
14115302 16 17967823772465663998
14251764 18 18272657853267384057
14252887 29 17632304462587690870
14790565 3 17547011823764683361
15188451 53 15482090774692607613
15196674 1 18410011039556534523
15242433 33 18408042909447744303
15352361 1 18411699885063581507
17804303 29 18410575111076532437
17834072 33 18409731785230656502
17834072 8 18261385634015307775
18186145 218 17458337563571257517
18222031 100 17561360694776243093
19141452 34 18343021116692582703
200 152 18343301465780992433
20261772 1 17846775226181662446
20281475 54 18411422799570204528
20374829 77 18335415755512276083
20645477 70 18411700959196179102
20871999 31 18187079529649999549
21250096 35 18342737416268386123
21267235 1 18411145731245640275
221490 88 18191030208019714043
2215653 11 18411972560353851583
22485316 2 18410572898530006511
22854114 59 9655578517372681407
22950370 63 18412268332606803209
23402539 116 18273208682517446309
23403322 49 18411136939837800079
23557571 272 18200599086039265796
23559900 14 18411130363900329560
239999 70 18273219716462197830
26918003 58 18410289198960748626
2871803 45 18334294241120561442
2916195 48 11458714944991112870
3004659 81 18187364303430670674
314194 84 18343301495978015527
3268164 11 16226037877964879807
335352 9 18411417294382142677
4214541 1 18409448055533538221
465052 167 18202288034351279991
4921388 177 16226339208760133195
5104073 3 18413107251367880577
5283173 99 18188765042252473229
77779 3 18408886243529932157
83771 10 18411981368630402209
9709674 26 18190461760708873803

> <PUBCHEM_SHAPE_MULTIPOLES>
333.78
11.25
2.03
0.66
1.48
0.18
0
-4.37
-1.26
0.09
0.18
0.01
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.251

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$