6921600
  -OEChem-04252412073D

 33 33  0     1  0  0  0  0  0999 V2000
    0.9083    0.9315   -1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -2.1923   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6667   -0.3002    0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.4678   -0.0058 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0972   -0.3593    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.0541    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.0043   -0.4545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7282    0.6516   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4715    0.2103    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.7993    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -0.6185   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.6064    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -0.9438   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    1.2812    0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    0.0062    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    0.4533   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.4499    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -0.2794    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    0.0652    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.9609   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    2.0369   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -0.3584    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6856    0.1758   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485    1.2531    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -2.3972    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.8769   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -2.2760    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5417   -1.3633   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    2.6023    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    1.4505   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    2.0255    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -2.1730   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -1.2627    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6921600

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
33
32
22
9
10
27
29
6
12
31
21
11
34
30
18
26
28
23
4
20
2
13
8
15
25
5
14
7
19
17
3
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.45
17 0.45
2 -0.53
28 0.15
29 0.15
3 -0.53
30 0.4
31 0.15
32 0.45
33 0.45
4 -0.91
5 0.5
6 0.5
7 0.42
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00699D8000000001

> <PUBCHEM_MMFF94_ENERGY>
35.8254

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18341894129911503598
11543360 7 11314321541860726784
12119455 92 16056876909993000421
12251169 10 18343864420219414920
124424 183 17632290168493593473
13214271 11 14117799132991995857
13675066 3 18260551134311666921
14123260 362 11311767436436812450
14252887 29 18113902633186218578
14341114 176 18202287996213363512
15219456 202 17059786511293902188
16945 1 18129119925749392621
17804303 29 18343023267874962536
17834072 33 18335986449946035172
1813 80 17603595084383680718
18186145 218 13262402150567229676
19422 9 18408886239572542440
200 152 16298380249983448192
20281475 54 18408599254337543806
20361792 2 17240483598150789268
204376 136 14692567741042395284
20645464 45 17346602967406350109
20671657 53 16008748000764450980
20871999 31 11891326569679032631
21524375 3 11384115250015512412
21650355 55 18272650177522853913
21673915 165 18411134736546438338
22079108 93 12751232644941451311
22485316 2 18335415743038681400
2297311 6 17988374706252634180
232386 152 18411705421387280557
23402539 116 17989198236346206317
23559900 14 18342165722073267512
2748010 2 17982477918282277461
42 15 18410577270854186760
77779 3 18343300349717132600

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
9.63
1.64
0.94
8.57
0.56
0.3
2.28
-2.7
-0.7
0.08
0.06
-0.19
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.412

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$