30479
  -OEChem-04192400293D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.5144   -0.1985    0.4588 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.0247   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.9922    0.0989 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220   -1.3979    0.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.3513    0.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    2.1694    0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -0.3652   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.3078    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.4835    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    0.1935   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -1.8213    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    1.0452   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -0.2076    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -1.2592   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    1.5616    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669    0.2655    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.2677    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.2807   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -0.2421   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358   -0.0476   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -1.8977   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -2.2507    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.4552   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    2.7985    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    2.6042   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -0.8578   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -1.3057   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -2.2740   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 13  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.37
12 0.63
13 0.65
14 0.23
2 -0.57
24 0.36
25 0.36
3 -0.11
4 -0.45
5 -0.45
6 -0.73
7 0.06
8 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000770F00000002

> <PUBCHEM_MMFF94_ENERGY>
48.271

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411979131300477313
11206711 2 18334579018874375509
11769659 78 18272646831558655347
12032990 46 18337398149202311555
12932764 1 18202289073733137842
14144814 61 18409453587282441731
14251717 144 18340198708703290783
14289901 80 15554448526372221955
14325111 11 18337393734002071104
14576447 43 18127682945361233151
14993402 34 18341055197964552727
16945 1 18336272330846762210
18186145 218 18060706074005470979
19026448 4 16271932601372856083
193761 8 17545043061936289899
20201158 50 18335982055508656683
20281475 54 18408611374487443763
20559304 39 18333454248570058320
20645477 70 18337666542352288343
21501502 16 18265902367119984098
21501925 9 18341042029758048107
2334 1 17688596373700295659
23402539 116 18340194228772858750
23402655 69 18410291394058347733
23463225 33 18190184494509839274
23552423 10 18045230580761760492
2748010 2 18265615372888680606
3248919 1 17821453447497310106
581208 293 18341890839644034888
7364860 26 18198347449339444048
8030462 33 18334304153720431814
81228 2 18335423435098755633

> <PUBCHEM_SHAPE_MULTIPOLES>
266.17
5.99
1.88
0.95
3.03
0.43
0.18
-1.84
0.57
0.09
0.05
-0.35
-0.04
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.093

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$