45280985
  -OEChem-04192415253D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.3635   -1.8470   -1.0728 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -2.1126    0.5412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.3757    0.9806 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -0.5581   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -0.2547    0.4905 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    0.5515    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -0.1857    0.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.1067   -0.5259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    2.2800   -0.5570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.4442    1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -0.4651   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -0.3647    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -1.2538   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.5120    0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.0852   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.9423   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -1.3041    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    2.7996   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    0.5628    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    1.4444    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.4969   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.0295   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    0.1769    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -1.3392    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -2.2597   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -1.3658   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    0.8654    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    2.4864   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    2.8935    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    3.8116   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45280985

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.27
11 0.27
12 0.28
13 0.28
14 0.45
15 0.39
16 0.39
17 1.08
18 0.06
2 -0.34
27 0.36
3 -0.34
4 -0.56
5 -0.54
6 -0.31
7 -0.5
8 -0.45
9 -0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 8 9 14 15 16 rings
6 4 5 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02B2EED900000003

> <PUBCHEM_MMFF94_ENERGY>
57.6036

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18336550537554184409
12173636 292 17903913357753162429
12236239 1 17168144499124139832
12363563 72 18337112374973828515
12553582 1 18335135436108972411
13296908 3 18131067121759950450
14386348 63 18131632266299339278
17357779 13 18270098223887753775
19141452 34 18059859497734963335
200 152 15502373430776616234
20279233 1 18131064905393366958
20645476 183 17676771955425615709
20645477 56 18265052444516129925
20693207 138 17916037771920859078
20871998 22 18267586982253432961
20871999 31 18335137575002328461
21061003 4 17489585675237157888
21079973 296 18413384341636518904
21728266 224 18189034453013864898
22213442 358 18411980294941488100
23402539 116 18187642484277916862
23557571 272 18413108342722303952
23559900 14 18269551629676327150
2748010 2 18191007097180820485
3268164 11 18113894944683094948
573450 72 18041830711000215362
6049 1 18130784547303618176
633830 44 15647907989969988912
7364860 26 18052819440166344321
77492 1 17168143395428366624
81228 2 18337118886149517929
9709674 26 18057322791049193062

> <PUBCHEM_SHAPE_MULTIPOLES>
317.84
8.31
2.33
1.04
6.14
0.94
-0.07
-3.72
-0.34
-2.3
-0.27
0.55
-0.24
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.612

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$