61090780
  -OEChem-04252401373D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.2900   -1.5916   -1.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    1.9534   -1.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    0.1069    0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    1.7342    1.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -0.6600    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    0.2724   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -1.8618    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694    0.4739   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.4799    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    1.3851   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    0.9202   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.5230    2.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -0.7661   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6328   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    1.3042    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5653   -0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    0.8945    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -1.1757   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.3453    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -2.8395   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -2.3552    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -2.6153    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -0.7149    0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662   -1.1954    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    2.1557   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -0.8071    2.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.4310    3.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -1.0922    3.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    2.2708    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9397    0.7736   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    2.4321   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412   -2.1233   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021   -0.6746    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6569    1.4370    1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857    2.6327    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -3.3657   -2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -2.7011   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -3.4725   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61090780

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 0.54
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.57
20 0.28
23 0.37
24 0.15
25 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.9
5 -0.14
6 0.12
7 0.14
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A42BDC00000003

> <PUBCHEM_MMFF94_ENERGY>
82.1999

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17458626757058081268
10369192 42 16195336421342166432
10616163 171 18271526510772528998
11578080 2 18049685720495553437
12107183 9 17686620139215429121
12166972 35 10663813070493023058
12236239 1 18409731772588522985
12500047 106 17561082509823472631
12507557 5 12823290221604317854
12553582 1 18114170922328441648
12596602 18 18336842934996590145
12670545 47 16558741347454609467
13167823 11 18410295830311138812
13583140 156 18040719199365923077
14341114 328 18260832613493693586
14386348 63 15791735191545376665
15375462 189 18334009476019573656
15537594 2 18260554402897765142
16752209 62 17988348343632530343
1813 80 17749683917010949060
19050596 39 18407759240085727752
19422 9 18409449201936144486
20511986 3 18337094748570581085
20554085 129 17345750760391169265
20645477 70 17822839910090439350
20681677 155 18202847664685046354
21033648 29 15338833132165583539
212916 134 17632008642457076457
21618674 53 18410863191269819842
21618674 57 16200440134842277014
2255824 54 18040719203587037436
23559900 14 17417548920760475476
23598288 3 18190727661717320885
23598291 2 18335699425164397484
23728640 28 18130508638731370543
2871803 45 17822004303181430966
34934 24 18333729113270665397
469060 322 15069184644252802811
474 4 17968943136002377580
5104073 3 18410011065690342464
602551 16 17703784877250678894
633830 44 18187373176959412844
7064713 232 18201714024941278802

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
9.54
2.28
1.6
0.72
0.77
-0.54
-1.95
-1.66
-0.42
0.4
-0.19
0.93
-2.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.389

> <PUBCHEM_SHAPE_VOLUME>
217

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$