843075
  -OEChem-04192405423D

 35 36  0     0  0  0  0  0  0999 V2000
    1.1566    1.2759    0.0054 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -2.6295    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    2.3927    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565   -0.0739   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -3.5943   -0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    0.4686    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    2.4091   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    0.0646   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -1.0077   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -1.2824   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.1300   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.3443    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -2.0554   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414   -2.5955   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    1.0221    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.2835   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    1.1677   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    2.1277   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    1.4227   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2058    0.0870   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758   -3.8828    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    3.1855    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -3.0151    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -2.2068   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -1.7912    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289   -0.7876   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    3.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311    1.8363   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852   -0.8247   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -3.7380    1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -4.6283    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -4.2179   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    2.9557    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6110    4.2385    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034    3.0056   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
843075

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
36
26
4
2
37
30
10
24
22
13
16
28
6
23
18
11
27
34
12
32
5
35
15
17
14
33
3
29
9
8
19
7
25
31
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 -0.09
11 0.1
12 -0.05
13 0.18
14 0.81
15 0.81
16 0.71
17 0.05
18 -0.15
19 -0.15
2 -0.43
20 -0.01
21 0.28
22 0.28
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.43
4 -0.28
5 -0.57
6 -0.57
7 -0.57
8 -0.49
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 9 10 11 12 rings
5 4 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000CDD4300000001

> <PUBCHEM_MMFF94_ENERGY>
51.4256

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266177426280665840
10090160 65 18408316666753443477
10411042 1 17546446674281669214
10493431 412 18338232777407175268
10835480 77 18263637386785696333
1100329 8 18337103471960707634
11370993 70 18409166597757509955
11578080 2 16915361428764751666
12107183 9 17191232925222338769
12390115 104 18124050167659511464
12403259 226 17900537874620049438
12553582 1 16897366409248026195
12788726 201 17758106382554764810
13140716 1 18335697252391526482
13583140 156 16371824357964235116
138480 1 17689997838856958331
14528608 73 18412825776697462189
14787075 74 18201151139792311405
14790565 3 18411985754056314177
15196674 1 18410855426327605629
19427546 62 18409450267504934165
20028762 73 18199739263599065631
204376 136 18410856576999208209
20645477 70 18265051340614043639
21049683 118 18192967495752029320
21197605 99 18339087085753653907
21236236 1 18268710695927106239
21709351 56 18195800774176777325
221490 88 18194128412938951595
22182313 1 18195833922750698406
23227448 37 18267022941288855700
23558518 356 17971755725316336762
23559900 14 17977658719825243833
239999 70 18129384799902161638
335352 9 18410856552067928030
33824 294 18336547097490907267
350125 39 18337390431615455596
4340502 62 18411420617837399469
474 4 18412544284261118904
474229 33 18410291436849706355
5104073 3 18335424513462523649
5171179 24 17196846399568789209
5486654 2 18410859871360632109
59755656 215 18339648850142432462
59755656 520 18334289903335234182
621550 34 18187925007068814909
6327066 14 18264767830372351164
633830 44 18271805666635250181
7364860 26 18124595284370383327
7808743 9 18265329706610192152
8272917 22 18269276755526273909
9709674 26 18193563268563099707
9999458 23 18337392617495437710

> <PUBCHEM_SHAPE_MULTIPOLES>
416.4
10.5
4.25
0.63
5.29
3.25
0
-9.05
0.07
-1.78
0.21
0.01
0.12
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.133

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$