14762946
  -OEChem-04252408053D

 33 34  0     0  0  0  0  0  0999 V2000
    1.1718   -1.7502    1.6520 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.7359   -2.5246 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.9118   -1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -2.1618    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.0448   -0.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972    0.7293    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.4750   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.0077   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.6208   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861   -0.7607    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    1.7585    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.7215    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    1.2501    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    0.7850   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548    2.5334    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    2.2792    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.0710   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    0.8242   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5111    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.9513   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -0.9295   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.7464   -1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -0.3494   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    1.9796    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    1.0627    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    3.3346    2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042    0.1145   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    2.8822    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    1.4366   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -2.5829    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -1.3583    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.2086    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -3.7741   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14762946

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
37
60
23
54
57
59
35
64
45
10
56
46
36
55
32
12
11
25
15
48
52
58
53
24
20
51
43
22
16
39
44
42
17
50
41
40
38
26
7
4
19
14
63
49
9
3
18
47
62
31
21
29
34
61
33
13
28
6
30
8
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.18
11 -0.15
12 -0.14
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.18
20 0.66
21 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
33 0.5
4 -0.57
5 -0.6
6 0.1
7 -0.14
8 0.1
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 20 anion
6 6 7 11 13 15 16 rings
6 8 10 12 14 17 18 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>
1

> <PUBCHEM_CONFORMER_ID>
00E143C200000001

> <PUBCHEM_MMFF94_ENERGY>
70.0843

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335419062563260459
10366900 7 17274812515590912192
114674 6 16606037132345733939
11578080 2 18046310185433268212
11640471 11 18263941954888596432
12236239 1 18335706005349934404
12363563 72 17916577799444073271
12553582 1 18057045916046188631
12596599 1 18334576789818250654
12788726 201 18341341067230715011
12824470 246 18262233434320391743
13009979 54 18408322160053499450
13032168 30 18262236728323100042
13538477 17 18412268306879483277
13583140 156 16988263293451598378
13631057 29 18044945820573229994
13965767 371 17258231665739071584
14115302 16 18409728443957363093
14178342 30 18269835333113596390
14289901 80 17704066300850922470
14787075 74 17835516399038573596
15279307 12 18337115540522929499
15375462 189 18264781032979824011
15842332 3 18261967296598191628
16752209 62 18343293774027575239
1813 80 17608101866914548766
18186145 218 14129053686500193612
19433438 48 18188200988623747434
20600515 1 17917424294126864529
20645476 183 18337680702801466749
20645477 70 16588021295332456498
20905425 154 17772750717284387512
21452121 199 17912917568089979365
21639500 275 17313395577232619028
22112679 90 18408327665890414396
23419403 2 17835757080131115972
23493267 7 17916596336026920172
23557571 272 17489597744153476468
23559900 14 17774449265908072308
23598288 3 18411990156629400943
23598291 2 18187932737582393734
238 59 16661206000120329542
392239 28 18197769115071216384
4340502 62 17532394001667667113
6049 1 16630537227882057668
6992083 37 18188773816738348204
7097593 13 18122337978720017130
7615 1 18334298677584531468
77492 1 18335143068276101364
81228 2 17775016648093994225

> <PUBCHEM_SHAPE_MULTIPOLES>
398.61
7.57
2.76
1.9
3.08
0.89
0.33
1.78
-0.61
-2.44
-0.12
0.27
-0.48
-3.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.259

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$