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11861101
  -OEChem-10221911173D

30 30  0     1  0  0  0  0  0999 V2000
    1.2280   -1.2245   -0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729    2.5298   -0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    2.2021    0.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -1.5128    1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -1.6958   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2540   -0.8110   -1.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.1640    0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.3238    0.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7857    0.1300   -0.1793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5035    1.1883   -0.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0763   -0.1974    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0910   -1.2023    0.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4571   -0.4030   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.3120   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.1791    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402    1.4333    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.2078   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.3759   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.3365    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -2.0042   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    0.3307   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -0.3472   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    0.4950    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    2.5944    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    2.2473   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -2.4816    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -1.8078   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623   -0.3246   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -0.9359    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358    0.8163    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  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
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11861101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
5
13
18
16
7
14
19
15
17
12
3
2
6
9
10
11
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00B4FC6D00000001

> <PUBCHEM_MMFF94_ENERGY>
29.5584

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18262241001984325660
11471102 20 18410572907478760789
11680986 33 18265340692914190290
12032990 46 18408328786882029859
12423570 1 11303532987497416696
12932764 1 17676475177533352347
13380535 76 18121210146014483624
14115302 16 17749967625650422734
14251717 144 18342169020459957431
14911166 2 18334864917635752334
15219456 202 18191595348232435003
15536298 74 18202282541193486096
161256 15 18410849962834228276
16945 1 18410288095117308186
18186145 218 18113893888216137255
187816 3 18114188510124911018
19422 9 17988641951923364295
20201158 50 18408890628670734650
20645477 70 18340477941859982631
20871998 22 18058179323260023838
21041028 32 18341344322758260513
221490 88 18120097436068556819
23402539 116 18339357462038525382
23559900 14 18260554450743766070
2748010 2 18120666983017469466
3250762 1 17683821173252518931
63268167 104 18340767156183228433
7364860 26 18200593713272425248

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
6.44
1.97
0.9
3.18
0.99
-0.04
-2.04
0.61
-1.29
-0.13
0.41
-0.26
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.445

> <PUBCHEM_SHAPE_VOLUME>
154.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xaca38f48>