658225
  -OEChem-04192420153D

 35 37  0     0  0  0  0  0  0999 V2000
    0.5228    2.3215   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.5138   -0.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -1.0493   -0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -0.0856    1.9626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    0.3684   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.0171   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -0.2375   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -0.8858   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760    1.3935   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -0.2664    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    0.4531    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    2.8380   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -2.0333    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.4174   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   -0.4761    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.6961    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446   -1.9400    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -0.6270   -1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -0.6562   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    0.4996    3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.4049   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    2.8824   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    3.6143   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    3.0440    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -3.0121    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -0.3963   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -0.5141    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -0.6169    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -2.8354    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -0.7677   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.0934    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259   -0.8215   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.1746    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    0.7013    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    1.4519    2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
658225

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.1
11 -0.15
12 0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.48
20 0.37
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.4
32 0.15
4 -0.87
5 0.12
6 0.36
7 0.09
8 0.18
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
000A0B3100000001

> <PUBCHEM_MMFF94_ENERGY>
76.8028

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989486299027120095
11370993 144 17275113807916024435
11543360 7 15141243290789215395
12236239 1 17530969064340774646
12553582 1 18261392278129579203
12592029 89 14779263137717791090
12788726 201 18040436551720872081
13009979 54 17460577153135773530
13134695 92 16486971740186272808
13140716 1 18337680831702785161
13538477 17 18041554728991426188
13583140 156 17986649525169048338
13760787 19 17022625286445157787
14386348 63 18131637772236611270
15375462 189 17603301561633333915
16752209 62 18260822666586637343
16945 1 18408603635109194821
17804303 29 18412268345934875253
18222031 100 18340483482515792575
18785283 64 17346023602383290864
19049666 15 17773598204636185088
19141452 34 17917999408065841631
19862831 5 17458633323498665446
200 152 16298386855326580046
20028762 73 18127983116753316903
20510252 161 18342178808738280993
20600515 1 18264755726605118440
21033648 29 17632567237049922299
21065201 7 18411137996093981702
21267235 1 18335997445041337263
22112679 90 17749669584826530876
22892500 29 16773797004411722210
2297311 6 18339940254387329182
23175994 123 16845020009342629694
23366157 5 17752490025293773933
23402539 116 18409448076734101087
23557571 272 18342743979511404804
23559900 14 18341051813825508374
23598291 2 17023749979244416924
2838139 119 15338286624132981449
31174 14 17131833174982790466
3411729 13 18120651598302905128
474 4 15051148195686677874
5104073 3 18195258921862402043
5902787 121 18189331436927421011
602551 16 18411418397434331106
603831 33 17385726884945752988
6049 1 17989486303475120192
621550 5 17774460303710505812
7364860 26 18126292084141596965
7495541 125 18060138752276508554
7615 1 17168134590481821516
77492 1 17458348498737263388
81228 2 18338807723546853321

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
8.62
2.05
1.69
0.95
1.11
-1.17
-3.21
-0.11
2.28
0.26
-2.86
0.15
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.18

> <PUBCHEM_SHAPE_VOLUME>
211.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$