21674978
  -OEChem-04242406353D

 40 41  0     1  0  0  0  0  0999 V2000
    2.8077   -1.0375    1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    0.2258    0.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8108    0.0071    0.3339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1653    1.6798    0.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4531    1.3237   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    2.4056    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -0.7881    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394    0.1011   -1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -1.1977   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973    2.4855    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -0.7443    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.0446   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -1.0058   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -2.4813    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.4126   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -0.5170   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.0675    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705    1.6257    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    1.5356    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.3265   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1962    2.9545   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    3.1354    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.8186    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473   -0.6180    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.9667   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -0.7810   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.3289   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    3.4847    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    2.0169    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.6231   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656    0.1735   -2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218   -0.7833    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -0.2141   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -1.9189   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -2.3243    1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -2.9428    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -3.2361    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283    0.1666   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281   -0.2640   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259   -1.5372   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21674978

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
11 0.49
12 -0.29
15 -0.12
16 0.14
31 0.15
7 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 9 13 14 hydrophobe
5 2 3 4 5 6 rings
6 2 7 8 11 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5

> <PUBCHEM_CONFORMER_ID>
014ABBE200000001

> <PUBCHEM_MMFF94_ENERGY>
49.3471

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17606085508080253332
12138202 97 18126005962110174285
12202030 40 17274273733513489414
12423570 1 10653722508677015360
12553582 1 18410855486325772835
12716758 59 18126574409563471527
13538477 17 18262799540937664328
13898156 1 18043265555993530884
14115302 16 18041564736418388743
14787075 74 17975136745183656444
14817 1 11504572839028282452
15375462 189 18260558822213378283
15775835 57 17896332315426472900
15848700 24 18130217242432524895
16752209 62 18336820897503465263
16945 1 18339921502718357017
17844478 74 17060058112340999180
18175812 5 17346594140974217820
19868273 325 18411707560196682220
200 152 18040152911858961414
20645476 183 18042416733285939261
20645477 70 18054219114880437375
20711985 344 18342467993318126121
20715346 28 17418081097109371696
20871999 31 18341054025570187405
20905425 154 18198064891751361012
21501502 16 18271817868716783657
22112679 90 18115021884014233936
23184049 29 18266452281974431587
232386 152 18408878538263910907
23402539 116 18342739563767865198
23419403 2 17537954321720303836
23493267 7 18128262177366309428
23557571 272 18130797724405531428
23559900 14 18199750237661817766
23598291 2 17532933792561263842
23598294 1 18337959969568440531
25 1 12613020704440320071
2748010 2 18121494923947554483
5902787 121 18339640165212352243
7364860 26 17985828370013030097
77492 1 17895480206762626162
81228 2 18271537385845493385
81539 233 17906726260715746029

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.29
2.37
1.26
0.45
1.08
-0.08
-2.6
-0.9
-1.22
0.53
0.85
-0.25
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.989

> <PUBCHEM_SHAPE_VOLUME>
188.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$