71004156
  -OEChem-04182423063D

 43 43  0     1  0  0  0  0  0999 V2000
   -0.9492    0.8382   -2.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855   -0.5994   -0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4722   -2.1871   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    0.0539    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    1.3483    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    0.0188    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -2.7573   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -2.7290    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008   -2.7694   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    1.7931    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.5111    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    1.0337   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.7043   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.1082    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    1.2627   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    0.4503    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    1.1358    0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -0.3982   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    0.2392    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.6683    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   -3.8479   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -2.3575   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -2.5690    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -3.8194    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -2.5366    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -2.3270    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -3.8644   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115   -2.4082   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -2.4822   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.0286    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    2.6849    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.0014    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    2.6590    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    3.4494   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.3609   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    1.8476   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.1191   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.9299   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.6119    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    1.7998   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    0.3566    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    1.5719    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.3444   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71004156

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
13
3
10
8
9
6
7
4
11
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.14
39 0.15
40 0.15
41 0.15
42 0.15
43 0.45
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043B6FFC00000001

> <PUBCHEM_MMFF94_ENERGY>
65.2959

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.438

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409442553590553330
12326174 3 18266456499416090490
12423570 1 12525135833646612563
13681431 1 17905892478856686486
14142880 1 18121483915561434745
14181834 199 18194945371299868678
14614273 12 18193826257267235062
14817 1 13734266284226242734
15309172 13 18335982055482484345
15490181 7 18409448124015586162
15775835 57 18262511610714999544
16945 1 17988376874762446552
1813 80 16982667719294507182
18186145 218 18130798875193263080
19049666 15 17753327565533566317
19765921 60 17846204583820390681
20510252 161 17839738510571859434
20711985 344 17760373584073570214
21041028 32 17766853727439563472
21061003 4 17834398921335758075
21296965 12 18041824186475556437
21524375 3 18337951298145637642
21731228 192 18337386153548369760
23419403 2 17036202008754110530
23558518 356 18193837278522672546
23598291 2 17700972146387135733
238 59 18191281850248558621
25 1 18270975573963550612
2748010 2 18335147461747920783
305870 269 18340761563882718512
31174 14 18118410549034246899
3286 77 17827074005400242671
3729539 64 17903393375491107038
430814 3 18131636694268144689
4340502 62 18343302583253172275
4663303 62 18266465308451744341
495365 180 18192141599854299205
576247 118 17618516375894948035
7364860 26 18198343952977030571
77492 1 17274250626858299433
81228 2 17760928845777043018
8272917 22 18127700335857595305
84936 31 18199748042268891207

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
4.63
3.27
1.54
0.39
2.57
-0.19
-3.63
0.75
-1.62
-0.09
0.22
-0.05
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.469

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$