2828334
  -OEChem-09272321053D

 31 33  0     1  0  0  0  0  0999 V2000
   -2.5597   -2.8320    0.8463 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    1.9109   -0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.4551    0.7592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878   -0.3628   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    1.7696    0.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    0.9266    0.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4607    1.3456   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649    1.2471   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.9179   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883    0.1152   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111    0.4683    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -1.2062    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    2.2500    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -1.1818   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.7285   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947   -0.4143    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -2.0753   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -1.6953   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.5366    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.3789   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    0.7360   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.8369    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    3.2598    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.2937    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.4951   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -1.5083   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    0.1372   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -1.1273    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -0.1194    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019   -3.0768   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -2.4053   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2828334

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
26
24
13
9
18
23
17
3
8
11
27
15
22
5
21
6
25
16
19
2
4
20
7
10
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.38
11 -0.15
12 0.5
13 -0.3
14 -0.15
15 0.3
16 -0.15
17 -0.15
18 -0.15
2 -0.57
22 0.37
23 0.15
24 0.27
25 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
4 -0.42
5 0.03
6 0.36
7 0.18
8 -0.18
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 cation
1 5 donor
5 3 4 6 9 12 rings
5 5 8 10 11 13 rings
6 10 11 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002B282E00000001

> <PUBCHEM_MMFF94_ENERGY>
30.2418

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201158870316686961
10608611 8 18410853278385424489
10616163 171 18193843866606735823
1100329 8 16536514359079718755
11370993 70 18412537730215027555
117890 22 18339088175867829154
12011746 2 18413111662863814910
12500047 106 18261952955649538685
12506688 2 18342462538709692808
12553582 1 18126023580319119214
12633257 1 18412553088912408042
13296908 3 18334016107232644745
13533116 47 18201440320108909467
14115302 16 18115039493374918516
14223421 5 18267025131489665170
14251705 54 18193848264685122971
14866123 147 17190388499711600418
15196674 1 18411699850793553006
15219456 202 18411696590955846108
15375358 24 18339919325259361828
15635459 17 18413113835711357358
16752209 62 16153975860142428277
17804303 29 18337115578992914797
17834072 14 18412259506507090694
18186145 218 18188483580455784037
19141452 34 18340211877563760651
19591789 44 16755512907620827928
200 152 17846210060204223677
20201158 50 18411983524899059658
20281475 54 18338806606749874324
20645477 70 18411133675335575119
221490 88 18338524139688452778
23559900 14 18338512057523683392
33824 294 18341609364999711530
5104073 3 18413107251420706033
69090 78 18412259558537380135
7364860 26 18342176717279137816
81228 2 17552939333835821520
8809292 202 18336550412978637498
9709674 26 18410575123655602615

> <PUBCHEM_SHAPE_MULTIPOLES>
353.47
8.15
2.68
0.88
2.37
0.67
0
2.46
-0.22
0.11
0.22
0.01
0.14
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.816

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$