24689999
  -OEChem-04192417473D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.8579   -1.4334   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    0.1100   -1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1214    0.3988   -0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.5149    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226    0.2364    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    0.8048   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -0.7826    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.0651    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    1.5342    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.8181   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.5285    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2083    1.0724   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120   -1.2447   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    0.0531   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -0.4586    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -1.7954    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    0.7926    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1096   -0.8936    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    2.3360    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    2.8398   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -2.5503    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    2.0795   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -2.0376   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    0.2734   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    1.1336    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    0.6933   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24689999

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
7
6
9
4
2
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 0.15
19 0.15
2 -0.44
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.4
3 -0.39
5 -0.14
7 -0.15
8 0.2
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
6 4 5 6 7 9 10 rings
6 4 6 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0178BD4F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5263

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16154531096682622685
11401426 45 18409727383026451568
11471102 20 18334579044675671516
11769659 78 18272935994705992162
12390115 104 9581503354470277618
13549 16 18261109669022890001
13571099 22 18409732867351509368
13760787 5 18335999596460905760
14251717 144 18411140238341060874
14289901 80 14979965761032191458
14576447 43 18271240637590824063
14911166 2 18261117378478487442
14943859 89 14345798253225442721
14993402 34 18272938232109711718
15757776 16 18409450280447825906
16945 1 18262536874071135984
1798214 20 18343862221053695799
18186145 218 17458061573151771963
19862831 5 18260832591849941595
200 152 18343865493808128288
20201158 50 18260275148340031946
20645477 70 18409170986913919206
21029758 11 18412548721410962584
21119208 17 18412544314594681431
21267235 1 18339936943057324762
21501502 16 18192441779418754752
21501925 9 18335981978953359746
21637258 2 16415206616320409678
221357 26 18334563626249975381
221490 88 18120944059773862275
22485316 2 18272369788871954732
23402539 116 18410290316063806206
23402655 69 18408045099923289364
23559900 14 18337394937358006480
25 1 17894627037558771595
2748010 2 17759543444315493160
2871803 45 18335424526268056614
3286 77 17274818013681814418
4028521 119 17530955853142789221
4072396 5 18115010971019299776
42 15 11024110944971984719
57096353 35 18337409192079993084
581208 293 18411141368175948696
93112 12 18410009974784251871

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
8.07
1.59
0.91
5.54
0.2
-0.03
-1.35
2.9
-0.83
0.04
0.52
-0.04
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.06

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$