65916
  -OEChem-04262402563D

 38 39  0     0  0  0  0  0  0999 V2000
    3.1572    2.3656   -0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -1.7142   -0.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    2.1446    0.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    0.9163    0.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    0.4432   -0.6507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -0.4536    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.3900    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    0.5231    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    1.3181    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.9293   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    1.8687    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.9518    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.1289    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -2.7564   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.8489   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.1937    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -2.3155    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -3.2152   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759   -1.3258    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160    3.3006   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    2.3909    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261    2.7221    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5286    1.4677    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.3049    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470   -3.4742   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    0.5586   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513    1.9390   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -0.3771   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2957    0.5602    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    0.4870    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -2.6719    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -4.2729   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831   -1.6555   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -1.7463    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802   -1.7441    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    3.6480   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    2.8265   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    4.1628    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65916

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.47
11 0.65
12 -0.15
13 0.62
14 -0.15
15 0.3
17 -0.15
18 -0.15
2 -0.57
20 0.28
21 0.15
24 0.15
25 0.15
28 0.37
3 -0.57
31 0.15
32 0.15
4 -0.57
5 -0.73
6 0.1
7 0.09
8 0.03
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 12 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001017C00000001

> <PUBCHEM_MMFF94_ENERGY>
52.3886

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906170655425776810
10967382 1 18412540994658860146
11680986 33 18408046225368381219
11806522 49 18338796693828243963
12403259 226 18190454957026775349
12730499 353 18337399347545471569
12788726 201 17417824928460232601
13009979 54 17629487393364197466
13140716 1 18339631343465590658
138480 1 18266740186633053404
14787075 74 18337104696215738675
14790565 3 17833559272625822849
15196674 1 18125437514556519674
15502722 9 18409731759302785477
16945 1 18339366240993687930
17134986 127 18263648527682565500
18785283 64 18334010605790969308
20645477 70 18335135384510881121
21267235 1 18198627631467876966
221490 88 18409731729660124515
2255824 54 18411699842541247966
2334 1 18267582588638844338
23366157 5 18260551074150372264
23402539 116 17837480861335022334
23558518 356 18267310833168110057
23559900 14 18339633435082807227
23566358 27 18413105065298481567
2748010 2 18338520858338628906
3071541 37 18410293635741314020
312423 11 18130235856541353705
350125 39 18410575110939395352
474 4 18408600375028712912
5104073 3 17984131565741680306
5312544 6 18410856598315646317
6025842 7 18410571799092433429
633830 44 18187633675347543549
7364860 26 18412822465498807072
9709674 26 18408605834106440475
9981440 41 18120366816585699936

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
9.24
3.67
0.75
11.37
0.03
0.02
1.57
0.68
-5.34
0.36
0.09
0.21
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.236

> <PUBCHEM_SHAPE_VOLUME>
216

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$