647501
  -OEChem-04172423403D

 34 36  0     0  0  0  0  0  0999 V2000
    1.3976    2.8612   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -0.2710    0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -1.7743    0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    1.3430   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -1.4900    0.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    0.8126    0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.0192    0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.8163    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.5783    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564   -3.1887    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -0.2395    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642    1.7364   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.1341    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -3.8524   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338   -0.0011    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    2.3757   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.8505    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9861    1.4746   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9581   -0.4930    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    1.8321   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194    0.8481   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -3.3296    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -3.6946    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -3.7642   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493   -3.3930   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920   -4.9163   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8598    2.3224    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    3.3765   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1781   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -1.9039    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    2.2728   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7262   -1.2588    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    2.8763   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684    1.1265   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
647501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.37
11 0.57
12 0.63
13 0.09
15 0.84
16 0.3
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.38
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.42
5 -0.49
6 -0.66
7 -0.66
8 0.5
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 6 acceptor
1 7 donor
3 5 6 11 cation
6 13 17 18 19 20 21 rings
6 3 5 6 8 9 11 rings
6 4 7 8 9 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0009E14D00000001

> <PUBCHEM_MMFF94_ENERGY>
51.2379

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617658761099878611
10616163 171 18411136970177345455
10693767 8 17986952951476248638
10967382 1 18409729521571894794
11471102 20 18409727344218797445
116883 192 17619909457174702631
12107183 9 17477489708108966793
12236239 1 17917991667969985497
12553582 1 17401774021373710195
12592029 89 18409450267172768171
13009979 54 17270324172014730651
13140716 1 18336823181877317434
138480 1 17978510828019988263
14466204 15 18338509755637633832
14790565 3 18409736183335995340
15196674 1 18409166636101368969
15442244 35 17908142084295375009
15536298 74 18412826884624730069
1601671 61 18337390443972596328
18681886 176 18412537739089500360
19591789 44 18267303316906672315
19784866 9 18412543176375633257
200 152 18201716258915103329
20028762 73 18201151152224124367
20645477 70 18338514141057393711
21054139 6 18200578302924720375
21267235 1 18410301297688384179
21421861 104 17680988483338211787
21524375 3 18334294309476099787
21709351 56 18409722963578911925
221490 88 18336836282071434659
23402539 116 18271800241806620980
23558518 356 17395569949778010160
23559900 14 18196085539293887931
25 1 18335417941592516415
3060560 45 18412826867666478758
3091708 16 9262215016779555707
335352 9 18409448099026225116
350125 39 18265900344364389681
3545911 37 18336265661554043533
38695281 34 18272650130057057591
4214541 1 18409166606653815313
4280585 95 17695633948225125582
474 4 18410012130725926857
5104073 3 18407759257081143857
543358 83 18196375819000742401
58051976 378 18412824660269449367
59755656 215 18261673680059885647
6138700 20 18338803291446922782
633830 44 18342738511558978053
6443956 14 18266182721189410534
7364860 26 18340207367220352343
7808743 9 17977380865559555984
81228 2 17400063666242514403
8272917 22 18340489954767490631
9709674 26 18336832996679974499

> <PUBCHEM_SHAPE_MULTIPOLES>
395.53
9.56
3.43
0.66
6.01
2.48
-0.05
-4.89
-0.09
-2.43
-0.59
-0.01
0.21
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.641

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$