2762289
  -OEChem-06191310503D

 36 37  0     1  0  0  0  0  0999 V2000
   -1.7870    1.8560    1.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    3.3666   -1.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -0.7223   -1.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    3.7473    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    0.3542   -0.0293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.6247   -0.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6763    1.9655    0.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1306   -0.5429   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.2866    1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -0.8295   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.3054   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.1079   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -0.5290   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -2.3589    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -1.9017   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -2.6664    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -1.6013   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    0.3432    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.8111   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    0.1334    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308   -0.9438    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.7406   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.2317   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    0.5696    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -1.0610    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.2380   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -2.9525    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -2.1408   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001    2.6739    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537   -3.5007    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -2.2886   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.2124    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132   -2.6502   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.8131    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    4.1109   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268   -1.1062    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2762289

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
17
13
9
10
14
15
5
11
16
2
12
3
4
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 -0.15
11 0.54
12 0.66
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
36 0.15
4 -0.57
5 -0.73
6 0.44
7 0.34
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 4 12 anion
6 13 17 18 19 20 21 rings
6 8 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
002A263100000001

> <PUBCHEM_MMFF94_ENERGY>
50.0931

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18412545431624223898
10670039 82 18337682992604721996
11265709 11 18337116751782743579
12293681 160 17979046325112224589
12363563 72 18336553814482479363
12403814 3 17703780436085663703
12553582 1 18266201563063686479
12788726 201 18190729848161408763
13004483 165 18412252939650307831
13083527 12 18056194911083097437
13140716 1 18412272722090175921
13544653 18 18338233881208274679
13583140 156 18129086837247666702
13681431 1 18192156116532516773
14081887 123 18336539418020894906
14178342 30 18190180088290371754
14787075 74 17971472059932574930
1813 80 18269853045711556567
18186145 218 10665218259486259342
18222031 100 18058736943095876823
20600515 1 18270693055409864415
21304303 282 17611994154644809285
21524375 3 17545891425462396949
21650355 55 18409733936998852145
22956985 138 17613995618205721666
23175994 123 18335699494490912455
23402539 116 18341603811612513119
23419403 2 18046599447269589141
23503958 8 18261952930370702778
23526113 38 17679020649893608867
23557571 272 18341895143306981636
23559900 14 18261666052134755118
23845131 108 17476373699333108505
5104073 3 18129372719082473818
5283173 99 18261938666504608261
59755656 520 17904193733270720077
6049 1 17774172188856631318
633830 44 11458965586266041619
7615 1 17823154366658651564
81228 2 18267604424199940069
9709674 26 18198905803783308462

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
8.26
3.69
1.36
6.63
3.97
-0.07
-7.6
1.28
-2.67
0.27
-0.14
-0.01
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.613

> <PUBCHEM_SHAPE_VOLUME>
222

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$