135533054
  -OEChem-09272321133D

 38 40  0     0  0  0  0  0  0999 V2000
    2.8988    3.0680   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679    2.4052    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6896   -2.2737   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8060    0.1557    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.2762   -0.0319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.5849    0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -0.9020    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    0.0337   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.8478    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -0.4788    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    1.3650   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248    1.7679   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -2.2333    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -0.3895   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -2.6363    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127   -1.7161   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    1.2493    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.2551   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -1.3402   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2431    0.9639    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -1.2065   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -0.3962   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    0.0125    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288    1.0977    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.2051    0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    2.0906   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681   -2.9701    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370    0.3123   -0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156   -3.6689    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -2.0305   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.6586   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722   -2.2910   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    1.8259    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    3.5558   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.3896   -0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523    2.0530    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292   -3.0302   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0105    1.0651    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135533054

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.54
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 0.3
23 0.08
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.37
32 0.15
33 0.15
34 0.45
35 0.06
36 0.15
37 0.45
38 0.45
4 -0.53
5 -0.37
6 -0.51
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 acceptor
6 18 19 20 21 23 24 rings
6 7 8 13 14 15 16 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
081411FE00000001

> <PUBCHEM_MMFF94_ENERGY>
70.3656

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18411140229719549239
10411042 1 18192430776361310738
10595046 47 18339926025651475845
10670039 82 15068614942494052470
11524674 6 16702300166184757063
11719270 70 17846781788833863543
12107183 9 18196659497449105321
12166972 35 18412546526292459689
12236239 1 18272653458582384417
12516196 113 18343580733350312928
12592606 108 18342453747360414143
12623949 98 17559964213001028142
13073987 5 18343301504831687985
13533116 47 18411419535727336528
1361 2 18409449155214582002
13668630 136 18131357401277485862
13685833 64 18409730646932636090
14251764 18 18272371970936919653
14347332 77 18335135349930025405
15183329 4 18408322172890844067
15250474 111 18200582730740778887
15419008 42 17770500837806043357
17492 89 17977100164098919162
17844677 252 18409172103906161613
17857418 61 18413671305196396435
1979834 28 17275107193766830286
20028762 73 18342738473437931326
21130935 74 18272369784566853979
21267235 1 18340491071933663318
22061861 79 18186513306947206311
221357 26 18186800258060076980
22956985 138 17128476207349665246
23081809 10 18202002170608868061
23522609 53 18194433080296611660
23536379 177 18411700985044837817
23559900 14 18339917238475273833
23569943 247 17823693062663481163
28498 318 18409728427025134511
3004659 81 18334012787644859770
3411729 13 16485831692726165240
34797466 226 16370731451826998367
397830 11 14763481885868842535
4073 2 18041847340565277602
46194498 28 17313105276467257340
465052 167 18272934916875052910
5104073 3 18059860597177656249
559249 180 18343581829142038095
9965369 4 18343303648299521209
999808 66 18041572412063244747

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
21.36
2.55
0.69
21.98
0.19
0
-10.36
0.81
-2.77
0.07
-0.03
0
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.624

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$