60190952
  -OEChem-04262403163D

 62 65  0     1  0  0  0  0  0999 V2000
   -3.1855    3.8717    1.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    4.2676   -1.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.2892   -1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -2.0237    2.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    3.0075    0.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    1.2104   -0.8782 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -0.1738    0.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.8421    0.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8511    2.0166    1.5773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8367    3.4642    1.0401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8492    0.6843    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668    1.0603    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    3.9612    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    3.2978   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    2.2516   -1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.8800   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    0.3721    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    0.7974   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.0113   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -0.4965    1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -0.6769    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -1.1835   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -1.5672   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -2.0886    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -1.2675   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8982   -2.3168   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -3.0775    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854   -2.2564   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9674   -3.2353   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -3.1614   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554   -3.3905   -2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8080   -4.5919   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -2.7777    2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    2.0633    1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    2.0314    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    4.1978    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -0.1865    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.3317   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    3.4369   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    5.0184   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    2.7651   -2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    1.7544   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    1.4026   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    0.5037    3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    4.2272    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297   -0.1163   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -1.0260    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.1894    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -0.6151   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   -3.7859    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8717   -2.3267   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350   -2.8121   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609   -3.9322   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631   -4.0523   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -2.4217   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067   -3.8107   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6133   -5.2731   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8384   -4.4881    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8531   -5.0629   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.5497    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514   -3.8494    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712   -2.5114    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 24  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  3  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190952

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
13
17
16
33
28
21
22
27
8
26
6
19
15
14
30
31
24
32
20
25
5
3
23
10
34
2
11
7
12
29
9
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
10 0.22
11 0.3
12 -0.11
13 0.28
14 0.57
15 0.36
16 -0.15
17 -0.15
18 0.69
19 -0.15
2 -0.57
20 -0.15
21 0.07
22 0.12
23 -0.07
24 0.08
25 -0.15
26 -0.2
27 -0.15
28 -0.15
29 0.2
3 -0.57
30 -0.15
33 0.28
4 -0.36
43 0.15
44 0.15
45 0.4
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.51
50 0.15
51 0.15
53 0.15
6 -0.66
7 -0.55
8 0.22
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
3 29 31 32 hydrophobe
4 5 8 9 10 rings
6 12 16 17 19 20 21 rings
6 22 24 25 27 28 30 rings
6 5 6 8 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039670E800000001

> <PUBCHEM_MMFF94_ENERGY>
113.1822

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.133

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18409732863299232783
11135609 149 18126826404660636189
11497681 19 18341900676058230958
11513181 2 18049730611715452658
11552529 35 18049725110246727944
11607047 403 17771332356406981904
11828042 279 17459205113702422030
12166972 35 18336265734173057039
12633046 712 17826255131599684035
131258 38 17910942862006925783
13782708 43 18264201577947528711
14068700 675 18411136918215134363
14340393 91 18113887274647094719
14344974 204 18269839701713509238
15250474 111 17680147374903885242
15419009 47 18262510391693582357
15968369 26 17686334674013308971
17134984 74 18042121140425263786
20028762 73 18343023268324291238
20691028 202 8502373308511979398
20775438 99 17762603385076062003
20775530 9 18114467772913740504
208703 8 18341893000034489622
21133410 171 17316160750313736098
21360442 33 18125151900118027087
21585483 132 17771050890316332735
21703447 108 18409163321088639512
23523788 1 18055885896781711650
25019877 29 16960700520675535228
397830 11 9870927813624662927
4017518 198 16388714720730588498
437795 70 16732969934902985695
45266715 3 18119249716861436136
46194498 28 15793732016172435124
463206 1 18260841426603360490
484985 159 18265895757445105205
57527293 21 18198085628186009208
6058803 2 18195837187095291521
6691757 9 17842004286526501433
70251023 43 18264208187691102833
7970288 3 18342459270161134839
9849439 229 8430326740166328875

> <PUBCHEM_SHAPE_MULTIPOLES>
640.7
17.18
6.41
2.02
5.78
1.4
-0.1
-32.57
5.61
4.75
0.93
-0.12
-0.21
-4.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1369.958

> <PUBCHEM_SHAPE_VOLUME>
352.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$