56932097
  -OEChem-05112416513D

 40 42  0     0  0  0  0  0  0999 V2000
    3.2748    3.4279    0.0516 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.3772    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.8231   -0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    0.7915   -0.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.0300   -0.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    1.0112    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.3077   -1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    0.2225   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    2.5001    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    2.8312   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -1.0893   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    1.1813    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    0.6632    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -0.6924   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -1.6280   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    1.5435    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -1.1734   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -1.9420   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    1.0621    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552   -0.2948    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430   -3.3009   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -3.9455    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    0.4966    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    0.5973    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.8884   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.9928   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    2.9342    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320    2.6468    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    3.2030   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    3.2728   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -2.9458   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317    2.6063    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -2.2275   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -1.2902   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -1.5902    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340    1.7459    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746   -0.6692    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -3.7810   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -4.9277    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -3.5119    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56932097

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.46
10 0.23
11 0.11
12 0.47
13 0.09
14 0.09
15 0.47
16 -0.15
17 -0.15
18 0.51
19 -0.15
2 -0.57
20 -0.15
21 -0.29
22 -0.3
3 -0.57
31 0.4
32 0.15
33 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
5 -0.87
6 0.37
7 0.37
8 0.11
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
1 5 donor
6 1 4 6 7 9 10 rings
6 13 14 16 17 19 20 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0364B70100000001

> <PUBCHEM_MMFF94_ENERGY>
70.6271

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122626054792695903
10967382 1 18341051921210291845
1100329 8 17980205184328779009
11578080 2 17532359873435156798
11963148 33 18048594009098449979
12173636 292 17979353384544128573
12236239 1 17751913877148672020
12403259 226 18264766563166457965
12403260 363 18270675356245230989
12788726 201 17540257536699000338
13140716 1 18267298918907510752
13540713 5 18273213106449779639
138480 1 18338798897135592506
13955234 65 18409176527437250505
13965767 371 18188757465782703644
14178342 30 18124303067601415635
14466204 15 17834114148150854737
14955137 171 17837238998704390003
16752209 62 17763744686349817644
16945 1 18196655314097639325
17492 89 18409448098773972323
17804303 29 18196655090374653251
17980427 23 17844512328071926031
1813 80 17895750674160371410
19591789 44 17473835394755732343
20028762 73 16759177085966295590
20600515 1 17767407885658090340
20671657 1 18411425002877553087
21029758 27 18119817897900381718
2297311 6 17839184000879041062
2334 1 18413113861907967791
23366157 5 18333170570074957038
23419403 2 18120629371904501772
23559900 14 18337951195171917411
25147074 1 18273216387715032007
2748010 2 18411424977724830415
3091708 16 9255458522490844626
3380486 145 17473837125727623825
345986 75 17174043224436575570
350125 39 18339368448649361837
43471831 8 18194678400369726770
4409770 3 17034716340721418060
458136 41 18337687419502453409
5104073 3 18341624685786393211
58807428 26 18196921391600977928
7097593 13 18410845547607783234
7364860 26 18413671305486449238
81228 2 17331702145182226970
90316 7 17760081822513367042
9981440 41 18120651598164950090

> <PUBCHEM_SHAPE_MULTIPOLES>
434.9
7.5
4.66
1.03
6.61
2.43
0
-0.34
1.1
-7
0.44
-0.87
-0.39
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.652

> <PUBCHEM_SHAPE_VOLUME>
243.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$