4296
  -OEChem-04232410303D

 29 30  0     0  0  0  0  0  0999 V2000
    3.0846    1.4300    1.3457 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.1854    0.0491 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0984    1.7712   -0.8019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.0976    0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    0.7543   -0.0605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    0.9076   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.9705    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    1.6685   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -0.1429    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.5696   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315    0.3078    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.9369   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -0.1632    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -2.4077   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851   -1.5209   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    0.7846    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4463    0.4067   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159    1.6348   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.5495    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.6778   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    2.3031    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7988    2.3332   -1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -0.8176    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    0.4373    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964    1.2944    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.3678    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -2.6557   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -3.4645   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -1.9067   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.1
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 1.16
2 -0.34
25 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
4 -0.84
5 -0.9
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 cation
1 5 cation
1 5 donor
6 10 11 12 13 14 15 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000010C800000001

> <PUBCHEM_MMFF94_ENERGY>
39.5177

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18341057298150565913
10608611 8 18263081020525814597
10980938 120 18341612598820071435
11031198 65 18272651229494195439
11132069 177 18187366536792312325
11471102 20 18342456993601088350
11543360 7 14548731858678667441
11615757 297 17917994953878248091
12251169 10 17894632569302412837
13214271 11 18261111889932360903
13296909 8 14851871544221447239
13380535 76 18408885144023962371
13583140 156 16878484826290868420
14026960 21 18189060939665709309
14123255 52 18342452681559320776
14415576 193 18409452461863853564
14897335 6 18342734122160683215
15219456 202 18335704888732244975
15309172 13 18341899610183764995
15375358 24 18113898239434603085
15775835 57 18201999941030205111
16945 1 18262797509360332030
1798214 55 18341891922076364552
18186145 218 17918277579711073632
20279233 1 18259990344980028923
204376 136 18341050812807958162
20645477 56 18268427009427353536
20645477 70 18200308793526260791
21524375 3 18341611559496339430
21639500 275 18130213887662003353
21730867 7 18408890602811110678
22854114 111 18411981325749255559
22854114 59 18410296904411561569
22943178 12 18189058612178517615
231179 274 18341896272946566822
23402539 116 18059849593360725420
23402655 69 18200303313448450397
23557571 272 17676490489170825965
23559900 14 18115588132323534627
25 1 18272931617997212818
2748010 2 18335986367766624343
449060 50 18409737248898522793
449060 62 18412549794682761751
49207404 50 18334586758315635611
4921388 177 15626218065706832501
4990 188 17632587058208039542
5104073 3 18336268929944847083
6049 1 18190754033164463487
633830 44 17561093522035405313
7364860 26 18199187291592205814
77492 1 16845003508031006999
7808743 9 17977385259379612840
81228 2 17548682432555547034
81539 233 18408042896578926582
90316 7 16443340945316128493

> <PUBCHEM_SHAPE_MULTIPOLES>
297.49
7.7
2.04
0.88
2.5
0.55
0.09
-3.43
0.98
-0.91
-0.27
0.14
-0.18
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.676

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$