14374542
  -OEChem-04262406423D

 32 34  0     1  0  0  0  0  0999 V2000
    0.2539    0.6718    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286   -1.6197    0.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4707   -0.3529   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7078   -2.4538   -0.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    2.2481   -0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.4176    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.2337    1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8100   -1.2561    0.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7202   -0.6085   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.1185    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    0.6263    0.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5745    0.5712   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    1.0630    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    0.8609   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -1.4628   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    2.0149   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    0.5793    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -1.7986    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -0.7329   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -1.5349   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -1.0091    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    0.0985    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.5076    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    1.4635   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    0.3578   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0311    1.1939    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.9855    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191    0.0269   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549    1.7532   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    2.1053   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885    2.7888    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622    2.2074    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14374542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
11 0.28
15 0.66
16 0.28
2 -0.56
3 -0.43
32 0.4
4 -0.57
5 -0.68
6 0.56
7 0.28
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00DB568E00000001

> <PUBCHEM_MMFF94_ENERGY>
27.8776

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.24

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978223855785286415
11206711 2 18269834370887616363
11471102 22 13695868172983265828
11640471 11 18040431092368896188
11769659 78 11455882555455691672
12138202 97 18201999927928927902
12491281 212 17967535705088745768
12716758 59 18272939310083329322
12932764 1 18271537476050395042
13024252 1 17531534311869759651
13299463 15 17632589278743119390
13571099 52 18411132524474289368
13764800 53 18042143032089401329
14614273 12 18272657886662108923
15775835 57 18261393308378463136
15852999 172 17845645958909501222
16945 1 18341044228591613955
17134986 127 18193841435887394021
17357990 137 17603878788337790788
1741750 31 18341051813678023049
18186145 218 17916309346607860665
18522853 303 18335989735026064292
19868273 293 18411703175008543252
20511035 2 18045501911205267731
20525323 117 18260267494507817648
20645477 56 18343589559349948032
20653085 51 18262809462264580539
21069387 34 16485571997174924294
21524375 3 18190741934199503001
22094290 62 18043530499651610408
22802520 49 18058189279068010182
23402539 116 18267013049757555439
23557571 272 18129662035735315312
23559900 14 18059863814672805694
2748010 2 18269286676837463059
305870 269 18041278764410303202
5845 1 11099002087764582315
77492 1 17749101236236076248
8030462 33 18187643669367332242
81228 2 18198068173486027659
88987 49 18341603832865517584

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
5.38
2.04
1.3
1.56
0.02
-0.12
2.85
-1
-2.06
-0.38
0.7
-0.11
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.568

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$