4284
  -OEChem-05042416573D

 31 31  0     0  0  0  0  0  0999 V2000
   -1.2174   -1.3380    1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.2596    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    0.2656    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    1.1619   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -0.5616    0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -0.5234    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0988   -0.7564   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    2.5287   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    0.3767    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.4111    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -1.3889   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -0.4543   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -1.3543   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.3734    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716    0.0207    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    1.2705    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.7453   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    1.2521   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678   -0.5443   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -1.7659   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.7510   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    2.9992   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    2.4884    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724    3.1841   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    1.0451    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669   -2.0942   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.4360   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -2.0279   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    1.5291    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    1.0010    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    2.3370    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
M  END
> <PUBCHEM_COMPOUND_CID>
4284

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.14
2 -0.66
25 0.15
26 0.15
27 0.15
28 0.15
3 0.3
4 0.3
5 0.54
6 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000010BC00000001

> <PUBCHEM_MMFF94_ENERGY>
33.8757

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341892939814854048
11031198 65 17846500356869673912
11132069 177 18335417993512081493
11759241 127 18342167925080078748
12932764 1 18337959965300106383
13294875 104 17251161831736357264
13538477 17 16443355311607063306
13839132 238 18117274761822635972
14614273 12 17314781911319237645
15219456 202 18343017748868373948
15775835 57 17704069637856070476
16945 1 17821455655015457147
17844478 74 18340774758132846037
17846911 113 18113892775761708769
18175812 5 18341056293054495582
18186145 218 18339083679242395859
18511873 20 11746928772649442695
19422 9 16343712010336947463
19786989 88 18060694000931542660
20344682 1 18342170115602849253
20645477 70 17632016351786567223
21501502 16 18119251662117370930
21524375 3 18129371756703369466
21947302 44 18268421348438618948
22802520 49 18125722279578386524
23402539 116 18260817211603742119
23402655 69 17775567516024544585
23557571 272 18408042896678939125
23559900 14 18041003934149075230
25610 171 17968391111954835112
2748010 2 17898865805038768265
3286 77 18131352977397600878
77492 1 15769781225451143194
81228 2 18115038402564351969

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.03
1.83
1.21
1.57
0.8
-0.06
0.24
-0.11
-0.11
0.43
-0.1
-0.13
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.958

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$