2201960
  -OEChem-04262416543D

 34 36  0     0  0  0  0  0  0999 V2000
    0.5952    0.8643    0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -2.8556   -0.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924    2.7194   -0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -3.4982   -0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.9289    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -3.1139   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -0.0695    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.2523   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.3190    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    1.2419   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -2.3229   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.0680   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.5702    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -2.7159   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.7496   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775    1.5749    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    0.2560    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.6758    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.4784   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.3864    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    1.4723   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    2.6586    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.6429   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381   -1.5541    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -4.1142   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -1.4115   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1587    2.2087    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898   -0.1210    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    3.9196   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    3.5156   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    4.1048   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    1.0574    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    1.3547   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088    3.5835    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2201960

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
4
10
8
3
5
11
2
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 0.69
12 -0.14
13 -0.15
14 0.62
15 -0.1
16 -0.15
17 -0.15
18 -0.05
19 0.14
2 -0.57
20 -0.15
21 -0.01
22 -0.01
23 0.15
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
3 -0.28
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 3 18 20 21 22 rings
6 5 6 8 9 11 14 rings
6 7 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0021996800000001

> <PUBCHEM_MMFF94_ENERGY>
79.9149

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341063981046312840
10411042 1 17547012922970388375
10498660 4 18265891543644181813
10608611 8 18191587445919864997
10670039 82 18191034606419978332
10871710 139 17978514457293071455
10967382 1 18411419475302109307
11370993 70 18410567383845174712
11582403 64 16986558045353301608
11725454 13 17058344094336702960
12107183 9 18337091451001218512
12173636 292 18339357599197605380
12390115 104 18054809522068976576
12403259 226 17901950738345336343
12403260 363 18337938013790834795
12788726 201 17468479669664538994
13140716 1 18410851084037003154
138480 1 17906735804312263210
13965767 371 18188473732085452056
14026960 21 18335989692250379929
14123255 52 18411981385831324937
14178342 30 18264198274531628018
14466204 15 17758671153126082410
14468879 13 18260835912186891465
14790565 3 18050299364311323049
17980427 23 17912893189993166546
18186145 218 18200320909291158321
18785283 64 18193567670513960873
19591789 44 18411985788246584923
19930381 70 18410572847413054777
20510252 161 18055358199750803010
20567600 299 17764858109303247605
21860390 5 17767964233993557927
23227448 37 18269273628695344885
23366157 5 18187927240198880154
23558518 356 18262793081529001634
23559900 14 18122056512222152729
238 59 17685458019959993373
2748010 2 18263648359830187447
283562 15 18052813947008823635
345986 75 16233914534348383738
350125 39 18337679619830962946
469060 322 17904780108313429643
49207404 50 18334024877798502073
5048184 11 18411141380591657352
5104073 3 18263651671714327073
5939293 188 17905602203339161307
6287921 2 18262248732920359269
633830 44 17988369157023064549
7097593 13 17897140473874492586
7364860 26 18268430135894396170
7808743 9 18049443944370979944
84936 182 18200591397783964648
9709674 26 18264211318526822939
9981440 41 18337664338601341530

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
7.96
4.3
0.85
2.14
1.23
0.04
-6.18
0.7
-1.21
-0.72
-0.27
-0.39
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.651

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$