34521
  -OEChem-05042408373D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.6922   -0.7025    0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760    0.8829   -0.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -2.3755    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -0.1400    0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.7313    0.5330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1844    1.0606    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.2066    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108    1.2517   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.1876    0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    0.9480    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.4280   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    0.8819   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -1.4940   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.3390   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    2.1168    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    1.0884    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.9422    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    1.2147    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    0.8255   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    2.3426   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    1.9131    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.3601   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419   -2.4443   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -0.4051   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219   -0.0871   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    2.0094   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    2.9746   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    2.3345    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34521

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.14
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
3 -0.57
4 -0.48
5 0.28
6 0.3
7 0.12
8 0.28
9 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
5 1 4 5 6 9 rings
6 7 10 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
000086D900000002

> <PUBCHEM_MMFF94_ENERGY>
43.5751

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410013255949576352
10922523 26 18260554419771666348
11471102 20 18412545375673130180
11543360 7 15123509250412031504
12500047 106 18409445920834279468
12670546 177 18271232872832837045
12932764 1 17967819327448812698
13380535 76 18341894073828638510
13897977 150 18341897419687134096
14144814 61 18341902852831085826
14325111 11 18340211885757738064
14897335 6 18412260649100188768
14911166 2 18339930299011800486
15219456 202 18409733975621811784
15279308 100 18335424521587928598
15442244 35 18125729985102812106
15775835 57 17968097482157386051
16945 1 18269848527390065386
18186145 218 18340776935491192137
18619055 16 18341895177603221402
200 152 17703503311878921853
20201158 50 18271248222682241214
20279233 1 18410294705182649120
20449540 30 18198349639566815977
20528008 55 18411699876489581653
20645477 56 18261110802804825749
20645477 70 18272092664845094150
21501502 16 18341333378933429746
23382010 3 18269818909416774965
23402539 116 18059007272642996837
23402655 69 18272647905342781549
23559900 14 18343300341190852250
25 1 18264768753631128501
2748010 2 18341061812430381678
3248919 1 17632024069721270490
4028521 119 18334856108499663605
5104073 3 18409735075138754282
633830 44 18128825148995144325
69090 78 18411134723550285855
7364860 26 18272377438868241342
74978 22 18411705361484695482
8030462 33 17632300059929785816
93112 12 18411986853604131180
9709674 26 18341620329819707406

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
7.32
2.04
0.78
1.56
0.35
-0.04
-2.99
-1.53
-0.78
-0.05
0.41
-0.12
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.451

> <PUBCHEM_SHAPE_VOLUME>
160.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$