10778216
  -OEChem-05042406453D

 29 31  0     0  0  0  0  0  0999 V2000
   -2.1131    2.5436   -0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.8170    0.0178 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2732   -2.5110   -0.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    2.2617    0.0251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.5027   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -1.2776   -0.0098 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2560    1.3850    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    0.0128   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.3059   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -0.2693    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.8162   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.8661   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.8852    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047   -0.3753    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    0.9992    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.5461   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -0.5310    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -1.0882   -1.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -1.0733    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -1.3518    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    3.2612    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -1.9350   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458    2.9552    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    1.4155    0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401   -0.3439   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968   -0.3172    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1178   -1.3051   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -1.2785    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2390   -1.7739    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
10778216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.09
11 0.63
12 -0.15
13 -0.15
14 0.13
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.52
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
4 -0.55
5 -0.63
6 0.91
7 0.12
8 0.18
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
1 5 acceptor
6 10 16 17 18 19 20 rings
6 4 5 7 8 9 11 rings
6 7 8 12 13 14 15 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>
2

> <PUBCHEM_CONFORMER_ID>
00A4766800000001

> <PUBCHEM_MMFF94_ENERGY>
65.9515

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15502380057721262863
11796584 16 17458619055881013723
11806522 49 18408603648004529198
12032990 46 18408042918006101800
12236239 1 17846501491368845959
12363563 72 18335990817326154555
12596602 18 16773795917964760570
12633257 1 16558752347135009899
12760667 363 18410855434464236467
13134695 92 18269835479411737149
13140716 1 17764868395892404960
13288520 33 18411702062622589175
13544653 18 18408605885382011541
13583140 156 14979954718750492171
13760787 5 18411420656597535373
13862211 1 18410570695481387170
13955234 65 18268991071666658656
14790565 3 17400086764656455052
15188451 53 16343409713928531199
15196674 1 18410855455860016488
17357779 13 18261098704182568821
17492 89 18267584603063688182
17870717 6 17095241432590585955
1813 80 18271259269227396245
18186145 218 17385719218819584625
18222031 100 18342446062967413715
193927 3 18335991895510827282
19784866 140 18187079546856184227
200 152 18341890805505868509
20028762 73 18131064973992590422
20281475 54 18271806882058116989
20645477 70 18334288811928464834
21033650 10 14274572873758103510
21267235 1 18411989052981061502
221490 88 18408886235172495860
22182313 1 18264183929193770588
23175994 123 18113900507246147621
23402539 116 18411698768593747615
23559900 14 17967810591205757681
25147074 1 18339942453521886704
2871803 45 18187078459891653145
312423 11 18337122206264823380
314194 84 18341333382896159075
34797466 226 16443353129932534159
465052 167 18342464784672049391
5104073 3 18269549456275170216
5281201 14 17821726165030488405
573450 72 17132120169182523427
602551 16 15195000625910044079
76465 3 18411413973828954162
7970288 3 18411416224176422903
83771 10 18342458157674362593
9709674 26 18334858337413350545

> <PUBCHEM_SHAPE_MULTIPOLES>
379.04
11.15
2.23
0.91
0.79
0.78
0.02
-7.32
0.09
1.42
-0.03
-1.27
-0.2
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.023

> <PUBCHEM_SHAPE_VOLUME>
201

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$