11735949
  -OEChem-04232409323D

 34 34  0     1  0  0  0  0  0999 V2000
    1.1827    2.2626   -0.4270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -1.5237    0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.7102    0.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.2301    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.4559   -0.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5733    0.0913    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    1.3211   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -0.8646    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -1.2671   -1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.6503   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.5832    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    1.6024   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131    0.9685   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    3.1885    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025   -2.4498   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.4033    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    0.6246    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -2.3491    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -1.8229    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -2.1267   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -0.3696   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -1.1763   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    2.5652   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -1.8189    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.9011    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149    0.4979   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    0.6238    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    2.0485   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    3.8635    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    2.6818    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    3.7843    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.9408   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -3.0967   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -3.0757   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11735949

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.14
11 0.08
12 -0.15
13 0.14
14 0.28
15 0.28
19 0.15
2 -0.36
23 0.15
24 0.36
25 0.36
3 -0.99
4 0.14
5 0.27
6 -0.14
7 0.08
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00B3138D00000001

> <PUBCHEM_MMFF94_ENERGY>
52.7191

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17979639266537008152
10465860 71 18337688420414261662
10756046 5 18335134341039634741
11680986 33 18410003373092834273
13083527 12 17978481437621767266
13140716 1 18408325510175391825
13380535 76 17686050999913089714
14115302 16 17968102949656041862
14648413 74 18410007775502864961
14911166 2 18262227803834544597
161256 15 18191312769470156525
16945 1 18335696079749039705
17990270 104 18337668723567517920
193761 8 18336543932015685529
19591789 44 16756638811827737201
20510252 161 17836359355058177104
20645476 183 16878796971898325291
20645477 70 18121490517522690023
20711985 344 17766574447322860276
20871999 31 18334584520448127631
21029758 11 18267855095334035329
21501502 16 18337112379490224937
21524375 3 17550391073820205424
22213442 358 18411138039254475818
2334 1 18189896603136760017
23402539 116 18053366722052105030
23552423 10 18115026423810450953
23557571 272 18127692617917090620
23559900 14 18193830441557392114
2748010 2 18188485899674638269
3084891 72 17834669401290876641
4663303 62 18270682085963527552
5493415 88 18409727365714590154
5902787 121 18408316670937543634
7364860 26 18269274732401719520
74978 22 18411139134539701641
81228 2 17909841937735471736
84936 31 17632010948807281612

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.35
3.01
0.96
0.01
1.43
0.21
-3.18
0.49
-0.6
0.01
-0.38
-0.2
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.204

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$