5360697
  -OEChem-05042415373D

 42 45  0     1  0  0  0  0  0999 V2000
    4.3673    0.1460   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.7882   -0.2229 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5659    0.6133   -0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6576    0.5750    0.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8269   -0.8801    0.8693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0619   -0.2851   -1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    2.0801   -1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787    1.5649    1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    0.0206   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -1.3926    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -1.7126   -1.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    3.0744   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    2.9898    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -0.9353    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.3533   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -1.6171   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -1.4839    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.2045   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -1.1179    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    0.9047   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.9205    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -0.3370   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    0.1634   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    2.3722   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    2.1885   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    1.2964    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.5353    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -2.4896    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966   -1.0408    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -2.2495   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -2.2719   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509    4.0916   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    2.8907    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    3.6593    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    3.3412    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    1.0478   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899   -0.6470   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -1.7286    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -2.3985   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.2082    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -1.5586    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -0.3335   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360697

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.14
11 0.27
14 -0.14
15 -0.15
16 0.27
17 -0.15
18 0.08
19 -0.15
2 -0.81
3 0.14
36 0.15
40 0.15
41 0.15
42 0.45
5 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
6 2 3 4 5 6 11 rings
6 3 4 5 9 10 14 rings
6 3 4 7 8 12 13 rings
6 9 14 15 17 18 19 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>
0051CC3900000001

> <PUBCHEM_MMFF94_ENERGY>
54.5218

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.12

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17749938986708077951
10948715 1 17837782127109388065
11578080 2 18266434651102689173
13024252 1 17603874385674337887
13027679 85 17970646291833864121
13132413 78 18334864909378185441
13299463 15 17458611337481981990
13538477 17 18337668594750238432
13583140 156 16984862491239415410
13681431 1 17839996857176269253
141345 1 8243114514217182633
14142880 1 18334859381396865140
144361 1 16083345633839075063
14617773 55 18261104119756351762
14817 1 14159508410553723509
15906896 17 18195524792563419041
1601671 61 18342168935288618143
16945 1 18200319809932414081
19868273 325 18413108380965241098
200 152 18186512228952885470
20525323 117 18334298630571720362
21296965 67 18341044233076381319
21524375 3 17835238943803099088
21731228 192 17690844462704714736
22112679 90 18128277729469443961
229495 10 17243005753445201853
2306618 200 17385721396373057518
23236772 104 18260838068001783440
23402539 116 18413671322355426454
23419403 2 17841677933415031897
23557571 272 18270948116511804362
427121 178 16841383838553792713
430814 3 17691964864931871793
5845 1 13165262076111191493
6786 2 17124548716848406633
7364860 26 17838049673802270935
81228 2 18411139099805436625
90525 40 18122340168958003030

> <PUBCHEM_SHAPE_MULTIPOLES>
380.16
4.59
2.83
1.62
4.01
2.22
-0.05
-2.14
-0.65
-1.83
0.39
-0.3
-0.1
-1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.533

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$