287687
  -OEChem-09042107443D

 42 43  0     1  0  0  0  0  0999 V2000
    0.0695    0.7810   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    0.0859   -0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3754   -1.3522   -0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8000   -0.2309   -0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7169   -2.2886    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -1.3861    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    1.0127    0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -1.4750    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    0.9155    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.8601   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.6361    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.5910    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    0.7518    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.4337    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    2.0648   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    1.5025   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.6056   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179   -2.9694   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -2.9177    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -1.0499    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -1.9267    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    1.8774    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    0.5042    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -1.3205    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.5127    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.2980    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014   -2.8820   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543   -1.2311   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -1.8777   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    2.3810   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    2.2044    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500    0.3238   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -1.1139   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.0484   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    1.2752    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -0.2739    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    1.7211   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    2.8386   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.5593   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8730    0.8336   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    2.1305   -0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    2.1448    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
287687

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
12 -0.29
13 -0.28
16 0.14
2 0.28
32 0.4
33 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
5 2 3 4 5 6 rings
7 2 3 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000463C70000000B

> <PUBCHEM_MMFF94_ENERGY>
57.6151

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18261110759891939915
10948715 1 18408604772853496089
10967382 1 18337954471968174824
11132069 177 18413387644155360656
11680986 33 18339652122448913562
12011746 2 18190463757593970086
12138202 97 17846224413605002204
12173636 292 18047194339010490620
12251169 10 18187644678499933024
12423570 1 10616381264342179934
12491281 212 18115877454326613072
13024252 1 12468897832636433254
13027679 85 16607455506439123308
13132413 78 18338237192527891637
13380535 76 18410293584090774427
13538477 17 18272638069814659634
14817 1 14852996241389968351
15209294 21 18269540767572212816
15536298 74 18342176614194524562
15775835 57 18342739606923357193
15881359 60 17900507152418346007
15906896 17 18269555120662338943
16945 1 18264775350447928099
18186145 218 18200326432619211413
20510252 161 18124043587315466000
20645476 183 17898026847639057476
21501502 16 18410004417096759387
21524375 3 18342177752001986425
22344851 262 18186522115650881805
23402539 116 17917421034504785540
23419403 2 16971061261782222579
23557571 272 17344908749010896688
23559900 14 18060421352941216248
2748010 2 18340786874235678999
3286 77 13407377191312197569
53812653 217 18057884842995902646
53812653 8 18119541083010263636
69090 78 18060699502679192798
7364860 26 18198908002700912738

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.49
2.35
1.11
0.28
0.44
0.34
-3.06
-0.56
-0.1
0.17
0.01
0.21
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
660.663

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$