45073499
  -OEChem-04262418263D

 41 42  0     1  0  0  0  0  0999 V2000
   -0.1678   -1.3477    1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431   -0.7812    0.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    0.8776    0.4939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7626    0.0216   -0.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9742    0.8063    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -0.6355    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -1.2975   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -1.6101   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -0.1898   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.3109    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.2916   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -2.9502   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009   -0.8699    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    2.8374    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    3.0766   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.0930   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -1.0684    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    1.0225   -2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4231   -0.5870    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.4897    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    0.5420   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    1.2110   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    1.4146    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.6599    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -0.9550    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -2.0256   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521   -2.8352   -1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -3.6127   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086   -3.4460    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    3.8870    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    2.2612    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    2.7678    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    4.1104   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    2.7064   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    0.4669   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.5975    2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854    1.2720   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    0.4049   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    1.9690   -2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -1.7872    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -0.3840   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45073499

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.28
11 -0.14
12 0.14
13 0.08
14 0.14
15 -0.3
16 -0.15
17 -0.15
18 0.14
19 0.08
2 -0.53
26 0.15
3 0.14
33 0.15
34 0.15
35 0.15
36 0.15
4 0.28
40 0.45
41 0.45
6 0.14
7 -0.29
8 -0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
6 3 4 5 6 7 8 rings
6 9 11 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
17

> <PUBCHEM_CONFORMER_ID>
02AFC45B00000001

> <PUBCHEM_MMFF94_ENERGY>
43.4916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17401226949524063641
104564 63 18058742294952337240
11582403 64 16100139492832787485
11640471 11 16772672306895483593
12236239 1 16845291656906906286
12423570 1 12279580952933230398
12507560 14 18272655614740668351
12633257 1 18043238235664474144
12716301 132 17242420920501674989
13134695 92 18131342008046332809
13140716 1 17983287428853535120
13538477 17 16486970751906159407
14817 1 13878734226340087628
14866123 147 17330842318256908707
15219456 202 18334007323992804573
15375462 175 16732976518581200355
15422964 175 18341051813736123062
15848702 151 18412262844192824711
16945 1 18338520849310708109
17357990 137 16772969140928458425
17876694 64 16988295200251529059
17980427 23 13470099905353952699
1813 80 17559976332997349374
18785283 64 18118969328210952880
19049666 15 18188758453545254916
20645476 183 17059214916014237431
21041028 32 18201159849611590849
21296965 67 18340207384283969050
21501502 16 18050002495702240567
23175994 123 18410015390479510502
23419403 2 18337370691634767324
23526113 38 18117533194257605692
23557571 272 17676205762719164956
23558518 356 17976266738352347472
23559900 14 18189336947386214565
238 59 17975660043376379660
2748010 2 18267850710472684564
31174 14 18337672022271173831
3286 77 18410294735458501295
3729539 64 17901701416180197908
495365 180 18126278885965344993
6992083 37 17417801812460467903
7364860 26 18338521970471414436
77492 1 16845567634277934015
81228 2 17979922609903471088

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
5.8
2.93
1.59
2.77
1.65
0.35
-3.66
-0.32
-2.63
-0.33
0.79
0.41
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.875

> <PUBCHEM_SHAPE_VOLUME>
213.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$