NMPC 1594-Waol (10354084)
  -OEChem-12162311473D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.6026   -0.5279   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    0.8484   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    1.6794   -1.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    3.1034    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    0.0359    0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8411   -0.2803   -0.2989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5586    1.5118    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    0.0709    0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8663    1.5666   -0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5315    2.2514    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531    1.9678    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -1.5272    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764   -0.7225   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -2.5763   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -1.4104    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -3.8030   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901   -2.1881    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.2529    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.3332   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    0.0033    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    2.0825    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    3.3214   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -1.5684    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -0.7563   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.1803   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827   -2.5558   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.4075    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -3.9431   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -3.7503    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -4.6810   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9191   -1.8003    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707   -2.1366   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -3.2400    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10354084

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.29
11 0.71
12 -0.29
13 -0.29
14 -0.29
15 -0.29
16 0.14
17 0.14
2 -0.43
22 0.15
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
3 -0.68
4 -0.57
5 0.42
6 0.42
7 -0.12
8 0.42
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 16 hydrophobe
1 17 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
5 2 5 6 7 11 rings
6 1 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009DFDA400000001

> <PUBCHEM_MMFF94_ENERGY>
27.2873

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18267304428912714443
11680986 33 18268977714070265920
12107183 9 18127146190871942179
12839892 36 18052519243790817474
12969540 37 18407759239970144462
13140716 1 18126003763318884330
13533116 47 18200599228422215131
14251705 54 18340207392858534150
14252887 29 18117566330420820395
14790565 3 17617103946157225437
14863182 85 17974580391804012903
15042514 8 17762908662370701754
15475509 84 17987817210955308641
16945 1 18413385449596150104
17859628 70 18340774839616399155
20645477 70 18337101380401116527
20871998 22 18410295834933147315
21285901 2 17823404071963006519
21339142 51 17977101266955337886
21501502 16 18411428280075029281
221490 88 18409169895949820162
22224240 67 17768806812082899753
23557571 272 17603574271051376549
23559900 14 18338224973287522393
238078 22 18051990125495454278
2748010 2 18337379479048073557
33824 294 18194965364377854499
3421961 26 18411985788484436171
54173680 148 17979075985802325474
5493415 88 18267863887326853418
58807428 26 17912344722753383384
5902787 121 18264767649782731858
59682541 52 18053631885835543319
621550 34 18193551388309129629
7364860 26 18413108394288012456
81228 2 17894352194286268481
8809292 202 18120659032716603851
9709674 26 18337942407800750813

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
7.1
3.99
0.78
5.21
1.16
-0.12
7.69
0.1
-3.23
0.04
0.24
-0.09
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.533

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
