54712127
  -OEChem-04242423323D

 35 37  0     0  0  0  0  0  0999 V2000
    5.4999    0.2069   -1.8539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    2.3842    1.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375   -2.1769    0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054   -1.5937   -0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    0.0966    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.5844   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    0.7359    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.3148    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.0515    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -1.3219    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    0.2862    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046   -0.8887   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    1.7056   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -2.9629   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    0.0905   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513    1.3861   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -0.6452    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    1.1907   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -0.6720    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    1.1641   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672    0.2327   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.4451    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    1.2616    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.8918   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    2.7328    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -3.6285   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -3.3465    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -2.9766   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -0.1639   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    2.1517   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -1.3563    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    1.9315   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    2.5339    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.3971    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.8696   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  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
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712127

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 0.62
11 -0.14
12 -0.15
13 -0.15
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.19
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.45
34 0.15
35 0.15
4 -0.48
5 -0.12
6 0.12
7 0.03
8 0.28
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
6 11 17 18 19 20 21 rings
6 4 5 6 7 9 10 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342D73F00000001

> <PUBCHEM_MMFF94_ENERGY>
58.7986

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10730089 88 17988931071540811751
11458722 379 18342170055752829899
11796584 16 14405177374969001397
12236239 1 18040424482756859538
12363563 72 16559038198646595408
12596602 18 11599999960008790886
12788726 201 18129667391649717904
12892183 10 9150904853630222492
12954195 1 17631739244754829065
13544653 18 14117799115527244688
13583140 156 16877666751301674009
14115302 16 18411974771702969552
14341114 176 9295296040936908380
14420673 8 9365144711862819844
14790565 3 18056765317422330041
15163728 17 17971472897504251205
15183329 4 18260834752999447390
15342168 16 16081095900015526686
15475509 35 12821860921408650165
16752209 62 18342731888708767035
17870717 6 17988933261958399565
1813 80 13614528488830459192
18186145 218 18272366494737845993
19784866 240 14836411336761094044
19862831 5 18411134740403159448
20645476 183 18187359943817384291
20645477 70 16559026129893676760
20871999 31 18411702127036510025
21033648 29 13695862606420827005
21069387 34 15626225748991848170
21637258 2 14836108971543367581
22079108 93 16081094783482408729
22182313 1 17984131840661265275
22393880 68 18338804524138882070
22849339 104 18341623666814313015
23227448 37 16226341407366500781
23366157 5 17829039919280047979
23379529 103 17199649008001791063
23402539 116 18271800194641335612
23402655 69 18040719177811841980
23493267 7 18040149617740306835
23557571 272 18057311989127192608
23559900 14 18201715198084815184
2637199 183 18114180826217214138
26918003 58 12967128302532378253
2748010 2 17619041260217752979
2838139 119 16877656864234477620
3004659 81 18337387129112983898
3759504 43 17894349990683125099
4058900 60 18044370531832518257
463206 1 17346595270635604758
474 4 17676202442313935883
4990 188 17632566154792087633
56616090 284 17917713495743893757
57724786 102 15357985607594979124
6442390 28 13840273580447173808
9709674 26 17914883460309578113

> <PUBCHEM_SHAPE_MULTIPOLES>
408.18
9.84
2.18
1.39
4.08
0.96
0.07
-1.74
5.63
-1.67
-0.08
1.05
-0.19
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.779

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$