54001117
  -OEChem-05042415243D

 30 32  0     0  0  0  0  0  0999 V2000
    0.8768    2.7242   -0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.6505   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.3908    0.1989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    0.6933   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    0.7823   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.6127   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.7390   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    1.4961   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -1.4300   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    1.5297    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -1.2562    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    0.8853    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -0.5053    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -0.6530    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.5913   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    0.0171    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.1407   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1960    0.7491    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    0.8109    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    1.2512    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.7322   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    2.6157   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -2.3397    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    1.4691    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199   -1.0051    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -1.1106   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443   -0.0256    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    0.1888   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    1.2710    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8551    1.3810    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54001117

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
4 0.12
5 0.09
6 0.09
7 0.39
8 0.42
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 14 15 16 17 18 19 rings
6 4 5 6 7 8 9 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0337FDDD00000001

> <PUBCHEM_MMFF94_ENERGY>
58.8082

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17822011969514133597
10906281 52 18337967770088951188
11089746 13 17775281690557368632
11132069 177 18335415794367350738
11471102 20 18409726261971318062
12236239 1 17917709085376872783
12507557 5 18409449219638220817
12670546 56 17846493738188115856
128620 24 10303814280609483681
13140716 1 18264212580729964081
13675066 3 17749112209460785979
14004511 7 18342742927059631881
14178342 30 17763167434814527968
14790565 3 18119256301294727772
15081414 286 18411709776806248740
15196674 1 18410011074026958222
15375358 24 18187082840948348467
15653759 3 16877663478620924953
15848702 151 17845941723411451414
1601671 61 18334579074877911180
18186145 218 18411144648966564390
19489759 90 16200433559120434539
200 152 18131062749678409135
20645477 70 18336540538791250150
20739085 24 18334587823678878732
21033648 29 17749373880765782029
21267235 1 18411427184789712494
21421861 104 17898004625425611818
231179 274 18040991838972335615
23184049 59 18409732871957673962
23402539 116 18201431493761212086
23402655 69 18272650181880910406
23557571 272 14548747205108369859
23559900 14 18059856225128042104
296302 2 18409450297295294783
335352 9 18410009945099471238
3472631 163 16558479587048162633
34797466 226 15841551932959160048
34934 24 18336819896929033610
4072396 5 18261938675157657666
474 4 18411419531331928027
5104073 3 18336826489007540570
633830 44 18272942630219474742
8272917 22 18342460287899267239
9971528 1 18273216370334501428
9981440 41 17263263537600733601

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
9.94
1.98
0.93
2.99
0.08
-0.09
1.65
-0.68
-1.35
0.1
1.08
0.06
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.927

> <PUBCHEM_SHAPE_VOLUME>
197.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$