717531
  -OEChem-06042102433D

 27 27  0     0  0  0  0  0  0999 V2000
    2.7362   -1.7490    0.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.8548    0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.8243    0.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -0.9739   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -0.1011   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.7738    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    0.5328    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -1.0908    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    1.2056   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    1.5226   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -0.4315   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.4561    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -2.4823   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9172    2.2128   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -0.0066   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -2.1129    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    2.0026   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    2.5563   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -1.4849   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    1.5118    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985   -1.8145   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -3.0150   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -3.2150   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    2.8909    0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.5044   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    2.2891   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.5595    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
717531

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 -0.15
11 -0.18
12 -0.14
13 0.28
14 0.28
15 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.15
27 0.5
3 -0.65
4 -0.57
5 0.03
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000AF2DB00000006

> <PUBCHEM_MMFF94_ENERGY>
59.8414

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 18060420218700221091
10980938 120 18410007753959183660
11471102 20 18335417989032439484
12032990 46 18265052444478946847
12346645 6 18412544319010981094
13167823 11 18343581846074156439
13380535 76 18261391221367001978
13760787 5 18341609296522795557
14251717 144 18408599266642313867
14252887 29 18040720268211419209
14576447 43 18127961108954841519
14897335 6 18337670922522286011
15196674 1 18410292493643808717
15219456 202 18114170904948392085
15375358 24 17821727277490353713
15442244 35 18268150859756292433
15536298 74 18412544292819125546
16945 1 18409727404685988652
17834072 33 18342455971551748879
18186145 218 17822009779270209507
19026448 5 18131349700727937475
19422 9 18272651216925888979
20279233 1 16949999249174527033
20281475 54 18272081700078280943
20645477 70 18409726240454725311
20871998 22 18196369213388858062
21452121 103 18410565176685464200
23402539 116 17632857555549385493
23402655 69 18411694392470550597
23557571 272 15864335918446813710
23598291 2 18201424887969999767
2748010 2 18117824530838034452
29717793 49 18130218269124764223
3071541 37 18334299790466097908
33824 294 18334010614196450066
42630746 31 18410571795108611234
449060 50 18260268589867058925
449060 62 18411419544338259520
4990 188 17917441950926880620
5104073 3 18409731751314004587
522135 26 18410576158457773935
633830 44 18261107435972289915
7364860 26 18412826872293456302
77779 3 18411419501604630523
81539 233 18187927330645705940
8272917 22 18413112740341352375
9709674 26 18334298703634039971

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
8.93
2.12
0.7
10.05
0.43
-0.01
-0.62
-0.04
-3.22
-0.2
0.08
0.07
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.765

> <PUBCHEM_SHAPE_VOLUME>
164

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
