227519
  -OEChem-05211308533D

 27 29  0     0  0  0  0  0  0999 V2000
   -4.2845    0.5091    1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.7840   -0.8295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    1.9773   -0.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.3561   -0.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -1.3980    0.2821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    0.5596   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371   -0.1013   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    0.6238    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    0.1418   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    1.8671    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.2063   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    1.1106    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -0.0670    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -1.5934    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    0.7236    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498   -1.9464   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.6285    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4641   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.2055   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    2.7358   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    2.7256    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.9663   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    2.1663   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -2.6461    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    1.4748    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -3.0158   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -0.9297    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
227519

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.05
11 -0.15
12 -0.15
13 0.77
14 -0.15
15 -0.15
16 0.6
17 -0.15
2 -0.42
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.06
27 0.15
3 -0.5
4 -0.66
5 -0.66
6 0.51
7 0.49
8 0.03
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000378BF00000001

> <PUBCHEM_MMFF94_ENERGY>
68.4977

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18060127769659984992
10618630 7 18113899359941103830
11132069 177 18343306950723254735
11578080 2 17896300554001505636
12251169 10 18341891879316348812
12346177 29 17459178603935571237
12363563 72 15864065460425142156
12382932 28 18343586256435545398
12553582 1 18334585662835127182
12633257 1 18131627881148208594
13296908 3 17531237349261799396
13675066 3 18040721363733969657
13693222 15 18410006650374076204
13764800 53 16774081773543803512
14289901 80 18410009944725009272
14341114 176 18343022156158746210
14341114 328 18341610477575862456
15209289 33 18041279847159098746
15375462 189 18262808482901338556
17780758 139 18049135810716308538
17804303 29 18124606288361549550
1813 80 17458069244195419598
18186145 218 10087645874946100507
19050596 39 18411978087707768440
20361792 2 16588307159575748868
20442098 301 18411132524590457262
20671657 53 15502090852178083100
20871999 31 10737290134026377423
21065199 12 18342452613140401162
21650355 55 18412821408652152033
21756936 100 17487039314715645688
22445834 79 18261672571715833858
22646028 28 17530683195417237370
231179 274 14117518736088941386
23559900 14 17987819439689627588
25 1 12175629507571072108
26918003 58 17967244317026751154
2748010 2 17835546842104183261
2838139 119 14403790761935933723
4072396 5 18338808814837694753
495365 180 16271095791451330391
5161694 15 11386358219397360858
5262128 65 11747224498328102530
5374978 207 18413110549997773649
58807428 26 18269007418444023315
7097593 13 18338794507906051282
90316 7 18410017615447240613
9882013 296 17917426579133231406

> <PUBCHEM_SHAPE_MULTIPOLES>
324.06
8.02
1.9
1.13
1.69
0.13
0.05
1.52
-3.74
-0.5
0.05
0.19
-0.06
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.541

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$