69822861
  -OEChem-04242419143D

 33 34  0     1  0  0  0  0  0999 V2000
    2.3538    2.3453    0.0955 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -0.4067    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -2.7173    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -3.4187   -0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    3.4288   -1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    2.3501    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    2.5154    1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.3269   -0.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -1.1522    0.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550    0.0546    0.0665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -1.0702    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783    1.1695   -0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.4180    0.1366 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4068   -1.7514   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9299   -2.0484   -0.7678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3523   -1.5355    0.5473 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3578    0.7814   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -1.7955    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9145    0.0951    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    1.2467   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -0.3234    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.7461   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -1.4774   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -2.2834    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.7702   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.7596   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -2.4676    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -3.6853   -1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -2.8276    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    4.3838   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    3.0996    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    1.9678   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    0.3214    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69822861

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
32
25
11
41
43
18
22
20
42
29
27
4
36
34
7
13
15
26
3
21
16
40
23
31
6
24
39
37
17
10
33
30
8
12
19
9
2
14
5
38
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.24
10 -0.71
11 -0.57
12 -0.8
13 0.28
14 0.28
15 0.28
16 0.54
18 0.04
19 0.43
2 -0.56
20 0.72
27 0.4
28 0.4
29 0.15
3 -0.68
30 0.5
31 0.5
32 0.37
33 0.37
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 -0.57
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 10 11 19 cation
3 9 11 18 cation
4 1 5 6 7 anion
5 2 13 14 15 16 rings
5 9 10 11 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0429698D00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9475

> <PUBCHEM_FEATURE_SELFOVERLAP>
78.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408606963487413507
10871710 139 16968306392243688196
11221954 11 18261679271769876737
116883 192 17548984351682075414
11715629 250 18339082704210992603
12788726 201 17541103061283217274
13134695 92 18265045826256409214
14250199 8 18340487755902308701
14648413 74 18409170991198161811
17041 50 18267310824145788310
17134986 127 18339648961494940948
18186145 218 18129400330719843528
20233049 118 17971477295096976974
20681677 76 18408605876998097571
21524375 3 18124599944700056378
22289505 5 18049154467547605941
23402539 116 17908131084372855654
23419403 2 17970885797176272126
23557571 272 17823714121193905555
23558518 356 18190172575881232146
23559900 14 18340200791762572251
238 59 18269533074900709237
2748010 2 18338247066604645682
3060560 45 18130509634963284454
345986 75 16738310060604544394
3524813 1 17982454003102890521
495365 180 18201143404318763057
5939293 188 18336261237215229390
7364860 26 18412826858722791144
81228 2 17621891885398394226
9709674 26 18408888438696421035
9862522 239 18194380411486479720
9981440 41 18119525694195261832

> <PUBCHEM_SHAPE_MULTIPOLES>
354.43
7.15
4
0.94
6.83
0.67
0.03
4.15
0.29
-3.18
0.65
-0.35
0.07
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.695

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$