3047299
  -OEChem-04262406323D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.3157   -2.0518    0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -0.0801    0.6792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    0.5106    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -0.3793   -0.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6545    1.4484    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -0.6189   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    1.2947   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -1.3727   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.9828    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -0.2744    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555    1.0980    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -1.0218    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    1.7596   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -0.3600   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    1.0307   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    0.5807    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.4822   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    0.9099    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    1.9065    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.2630    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9686   -1.0619   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -1.4211    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.2335   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    2.0683   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.8659   -1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    0.7849   -2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -1.8505   -1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023   -1.0191   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -2.2101   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.7008    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -2.1049    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042    2.8432   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -0.9275   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181    1.5461   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3047299

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.36
2 -0.9
3 0.27
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.33
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
4 3 5 6 7 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002E7F8300000002

> <PUBCHEM_MMFF94_ENERGY>
54.9658

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342737399078194737
10646746 165 18409729534541381116
10871710 139 16470074827363639320
11031198 65 17846782896855777894
11132069 177 18409163333392772701
11543360 7 16486965232920676069
11715629 250 18272084993948938405
12162725 195 18334016107237965076
12251169 10 18040711506826158380
12403259 415 18343022198581275088
12788726 201 17027982287431971442
13081056 2 18343019995136295761
13380535 76 18410858758695096487
14415576 193 18343304760216126372
14614273 12 17968370148810157757
15219456 202 18201442445469043367
15775835 57 18040435460334695017
17802600 8 18411696582355381480
17846911 113 18409163333466541345
1813 80 15936965212072898274
18186145 218 18338525131535533495
19107657 47 16081080489551536221
200 152 17060337401058127831
20233049 118 18341891892370367832
20281475 54 9079125461582126084
20645477 56 18341610472943070480
20645477 70 17131843053486771062
20671657 53 16913992283295448894
21028194 46 18342741827484642136
21524375 3 18410011018050095003
22485316 2 10375872961168544831
23048698 100 16732984258075402932
23402539 116 18411129255793193703
23402655 69 17988925543833693948
23557571 272 18267601250171901967
23559900 14 18410296878647422438
305870 269 18041839498071130315
351380 180 18342168968989070944
4028521 119 18410006599029849125
474 4 18186526483811989461
5104073 3 18411983537931759451
6333272 397 18187089480951833833
69090 78 18202279216952232679
7364860 26 18122905330756700499
83771 10 9871743589909490095
9709674 26 18412552015160424079

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
8
1.78
1
0.51
0.04
0.1
2.45
-0.21
0.09
-0.05
-0.8
0
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.362

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$