614515
  -OEChem-12282221493D

 26 27  0     0  0  0  0  0  0999 V2000
    2.3238   -1.7033    1.1306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.1547    0.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -3.0140   -1.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.5428    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -0.0980    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903   -0.0363    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.8482   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.3894    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.2502   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    0.6848    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    2.5692   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    1.9876   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -0.3326    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.3071   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    0.0156   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -2.4773   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -0.8392    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    2.3406   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.6611    2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    0.4587   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    0.2519    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    3.5857   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643    2.5498   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -0.5596    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.5728   -2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    0.0585   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
614515

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
24
9
10
25
28
26
23
17
19
22
18
20
27
29
4
15
3
16
13
11
6
2
8
14
12
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.14
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.59
17 0.4
18 0.15
19 0.15
2 -0.6
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
4 0.1
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0009607300000001

> <PUBCHEM_MMFF94_ENERGY>
55.6136

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 17749379399735421029
11471102 20 18261388992047191480
116883 192 18051406271398100604
12346645 6 18411698807390767688
12363563 72 18119246156164983322
12654215 9 18186793703987663808
12707595 3 18189619353954597347
15219456 202 17894907460168319729
15279307 12 17988643055302905959
15502722 9 18409732871678190126
15635459 17 18187365424031967731
16945 1 18410008870803882464
17818456 19 17271735970930733881
1813 80 17771362880523367406
19049666 15 17749941168477701961
19786989 88 18336265751109806467
20279233 1 17675921014961413841
20339313 130 18339079285232428354
20645476 183 17917144017951853559
20645477 70 18409442592224277063
20671657 53 18191302672033984850
20871998 22 18195807371515757386
21524375 3 17902232548456187576
2255824 54 18269835470547346544
22802520 49 18114173091076384517
23114952 82 18113621153334402524
23557571 272 16298379145897220159
23559900 14 17095231506208612210
23598291 2 17985564263915420929
25 1 18261392307814613608
2748010 2 18121205494580570256
3060560 45 18339363067239657844
4072396 5 18115849911302899928
495365 180 18196352917945548001
5262128 65 18337110042727283826
53917941 68 17764016262039321452
58051976 378 18334570287021194187
6049 1 17676496016714458273
7364860 26 18411420618053599440
77492 1 17775567550484431921
81228 2 17617933630669141072
81539 233 18261396701803144478
8272917 22 18412549799341745495
9709674 26 18187085087485542771

> <PUBCHEM_SHAPE_MULTIPOLES>
323.16
7.19
2.63
1.23
6.6
0.77
-0.15
0.08
-0.36
-3.94
-0.85
0.47
0.53
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.985

> <PUBCHEM_SHAPE_VOLUME>
180.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$