128563
  -OEChem-06192615443D

 59 62  0     1  0  0  0  0  0999 V2000
    3.4465    1.7751    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -3.1220    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415   -1.9361    1.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    3.8207    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    0.8274   -1.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060    2.4157   -0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.7081   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -3.9464   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    1.1052    0.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7943    0.6627    0.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5744    0.1451    0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0576    2.0558    0.0795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4094    2.5168   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    0.5202   -0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0931    3.0362    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441   -0.2244    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.2779    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.9077   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3491    1.2183    1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.6981    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.8571   -0.2958 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3342    0.3273    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3986    2.6330    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643    1.3811   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.2911   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    0.1909   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -1.4449   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -4.0879    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971    1.5485   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -0.7078   -1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959   -5.3670    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    0.0486   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    1.9528   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    3.2652   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    2.5011   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.5024   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    4.0016   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    3.2482    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -0.2999   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -1.2531    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -1.3127   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -0.9160    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.0069    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    1.4445    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    0.2842    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    1.1113    2.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    1.3171    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -0.3008    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.9820   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.0776    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    1.0777   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -2.1599    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8172    1.6107   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9288    1.0036   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    2.5481   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630   -0.7752   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -5.7177    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -5.2097    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -6.1286    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  2  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  2  0  0  0  0
  7 27  1  0  0  0  0
  7 30  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 17  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 30  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128563

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
8
5
4
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
11 0.06
12 0.06
14 0.06
17 0.45
2 -0.43
21 0.34
22 0.46
23 0.66
24 0.66
25 -0.18
26 -0.15
27 -0.01
28 0.66
29 0.28
3 -0.57
30 -0.01
31 0.06
4 -0.57
5 -0.43
51 0.15
52 0.15
56 0.15
6 -0.57
7 -0.28
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 7 25 26 27 30 rings
6 1 10 12 16 22 23 rings
6 9 10 11 12 13 15 rings
6 9 11 14 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001F63300000001

> <PUBCHEM_MMFF94_ENERGY>
94.1535

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.719

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 18047738322943247394
10369192 42 13623828119919238134
10483366 6 18267020553228828366
10693767 8 17986374621307892959
10764073 3 17755343125234895219
107951 10 18411704244883279183
11445158 3 17609543489292775057
11991303 11 17894914036127785863
12202916 173 18130499718300614102
12553582 1 18339933623627659096
12788726 201 18193280685516371704
13540713 4 18268145555508644272
13690498 29 18121800566795476094
13785724 45 17615707553637365283
13911987 19 18262238811682841141
13944108 23 17684636642004427717
14068700 686 17546440541089229161
14251757 5 18336557070452577950
14790565 3 18194690254395522625
15183329 4 18339359660892924036
15420108 30 16909486403072489081
15840311 113 12324795719311471909
17492 54 18262519182504595241
17492 89 18124317366017347586
17627616 140 17976264538918557670
17909252 39 17908156713054120978
19319366 153 17532080605987747018
19958102 18 18264776450513710686
20775438 99 17767650070326991725
20775530 9 18054799652482355226
21307412 95 18272381832303515206
21344244 181 18200582705424467375
21781051 124 18113907074214077291
221490 88 18197222666534937882
22393880 68 18336547226619325606
22440779 20 16882483844618396218
22849339 104 18337688471996580566
23559900 14 18342734148447562248
3004659 81 18188493459392222222
3027735 51 18056204561837740242
3178227 256 18337968779237896593
3298306 158 18339921519893419518
3383291 50 18412260632010659859
340366 18 18259989292328186492
3729539 64 18264486178758175151
3737641 26 17765452219602967706
404807 14 15262312461316341484
4058900 60 17824821140693280285
4280585 95 18409727370816919216
44062 13 18411705421651648302
463206 1 18337397046182012002
474144 1 17751348487870027290
484989 97 18337107973545038263
563151 248 17059234557052682467
57307002 29 18261693509871495270
57527306 92 16009036042276815356
70251023 43 17903648723332663538
7399639 24 17334205131678551216
9709674 26 18269270338766083696

> <PUBCHEM_SHAPE_MULTIPOLES>
591.01
11.06
5.1
1.48
6.41
6.35
0.06
-1
7.96
-3.44
-1.24
0.16
-0.26
2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1274.221

> <PUBCHEM_SHAPE_VOLUME>
318.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
