392274
  -OEChem-05112402333D

 34 37  0     0  0  0  0  0  0999 V2000
   -1.3829   -0.0280   -2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.1080   -0.2916 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2308   -0.6225    0.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.0406   -0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.1239   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    0.7637    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -0.0451   -1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    2.5091   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -2.5376   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    1.7642    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.4376    0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    3.4788   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    3.1057    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -3.3252   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.7704    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -0.0912   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -0.1132    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -0.1095   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.1563    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -0.1525   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -0.1760    1.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    2.7586   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -2.9706   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    1.5159    0.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -0.9682    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    4.5299   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    3.8836    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381   -4.4051   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -3.4476    0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -0.0961    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -0.0921   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.1739    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845   -0.1677   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190   -0.2094    1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
392274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 -0.15
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.05
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.25
5 -0.2
6 0.18
7 0.57
8 0.24
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
5 2 3 4 5 6 rings
6 16 17 18 19 20 21 rings
6 2 6 8 10 12 13 rings
6 3 5 9 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0005FC5200000001

> <PUBCHEM_MMFF94_ENERGY>
70.3562

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260278451185713043
10382601 240 18343027722030569488
11370993 70 18192993948851256603
11471102 22 18408038502774303842
11640471 11 17703231831486502241
11725454 13 16883239136482007087
12236239 1 17704069612022826607
12293681 4 17832132832329597853
12390115 104 17690570006042604236
12553582 1 18268703927264571206
12633257 1 18259980491771327131
12644460 14 18410293631488259120
12788726 201 17398665701563468650
12895836 83 17319040590579589924
13009979 54 17704066287655277743
13134695 92 18336264548366028326
13140716 1 18194105546859706424
13533116 47 18335434473924134515
13583140 156 18339646745761262399
14787075 74 18113625551845741074
14790565 3 18338241569817640468
14844126 61 17328837930166555282
14955137 171 18411987940658683610
15309172 13 18193274323878677541
15422964 175 18120655734245329374
16945 1 18411418414413486838
17138139 8 17124488626430798735
1813 80 17986683567090516390
18785283 64 18261675986404744728
19049666 15 17969211266404741357
19591789 44 18120094146312940574
20157964 124 18411978088340914101
20645477 70 18262503858462365855
20739085 24 18409452483792831832
20832881 197 17971192526386551475
21041028 32 18267300928894215284
21427221 339 17845387569529654361
21524375 3 17914337037285044165
21731228 192 18048879894293280240
21756936 100 17625834025410696720
2255824 54 18341899618636400142
23419403 2 17969205789988811548
23558518 356 16897635789469886782
23559900 14 17530969072793533375
23845131 108 17977097186947526851
2748010 2 17980734084166105580
3091708 16 9287775393955460928
31174 14 18335137583360219183
3286 77 18260553290448676355
350125 39 17832989729939124648
3729539 64 17972351570893712636
3797600 57 17487072308105715819
3886686 26 17046223215676145664
458136 41 18262527029758258212
474 4 18270398428995542657
54173680 148 17474383574548484438
633830 44 17986406678854041045
6443956 14 18264489486014426429
7097593 13 18342465803000921243
77492 1 17703783747689727447
81228 2 17400901022088915620
8272917 22 18412832399716016581
9937071 3 17607264332025396291
9981440 41 15977202183272390784

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
7.09
3.65
1.34
7.79
0.81
0.14
-1.16
-2.46
-5.72
-0.2
1.34
-0.05
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
936.984

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$