NMPC 1501-Stigmast-3,5-diene (13783149)
  -OEChem-12162311113D

 77 80  0     1  0  0  0  0  0999 V2000
    0.0064   -0.0248   -0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9671    1.1019   -0.5602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3585    0.9825    0.0696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2673    0.4361   -0.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9856   -0.3914   -0.3167 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5989   -1.3521   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.3751   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -1.5792   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    1.9674   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -0.5711    0.3411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5733   -0.2361   -0.4806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2658    2.1401   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -0.0952    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    0.6797    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211   -1.7983   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    1.8768   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.7853    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.3599   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -1.7534   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791   -1.9638    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    0.5293    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -0.2836   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -0.6633    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -0.1525    0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0643   -0.9337    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349    1.3379    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9100   -2.4245    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221   -0.3472   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456    1.5688    2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    1.0308   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    1.0482    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    0.2675   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.3634   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459   -1.3617   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -2.2239   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    2.7105    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    3.1983   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -2.4855   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -1.7953    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    2.4819   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    2.2630    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.0396    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    2.3738   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    3.0409    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    0.8019    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.9504    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -0.2054    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055   -1.6975   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871   -2.7273   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806    2.7291   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -1.7430    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.7933    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    0.0055    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201    1.4393   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5101    0.2479   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329   -2.2488   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -2.0206   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -2.2128    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   -2.4316    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859   -2.6444   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    1.4284    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882   -1.3275   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8093    0.2033   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024   -0.7036    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113   -0.6216    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3523   -0.8870    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    1.8850    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8437    1.8020    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -2.9779    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8001   -2.6027   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437   -2.8519    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0189   -0.3757   -1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4310    0.6883   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1399   -0.9193   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967    1.2847    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2673    2.6300    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576    0.9998    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 22  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 23  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 23  2  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 66  1  0  0  0  0
 26 29  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13783149

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
10 0.14
12 0.14
14 -0.14
16 -0.29
20 0.14
21 -0.15
23 -0.29
50 0.15
61 0.15
64 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 29 hydrophobe
3 25 27 28 hydrophobe
5 1 2 4 7 9 rings
6 1 2 3 5 6 8 rings
6 10 14 15 20 21 23 rings
6 11 18 22 24 25 26 hydrophobe
6 3 5 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00D2506D00000001

> <PUBCHEM_MMFF94_ENERGY>
86.478

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10100884 174 18126559262212293295
10299344 5 18341895199025407783
10906281 52 18339656601993970654
11315181 36 18411139148194600499
11456790 92 17917985058748651458
11963148 33 18260256447784601787
12166972 35 17675926499545448300
12236239 1 18060700584836845409
13533116 47 18343298180948811864
13673619 4 17675923201242660381
13685833 64 18334574637759703126
13782708 43 17385718089121944579
14251764 18 18272370884489574509
14849402 71 18271246148176861457
14856354 85 17489304222589605431
14955137 171 18334297617097004493
15021287 119 18260833722196597357
15142383 8 14476957866396329946
15183329 4 18412535522749173591
15352257 5 18040152929107577955
15461852 350 16773505621932105101
15849732 13 18412544323448548871
17492 89 18045209450013794458
20028762 73 18411138026175044731
21130935 74 18341895181777512586
21150785 3 12757152376637528991
21267235 1 18409448068819048668
21781051 124 17822870765204267058
21792934 111 18340758291249650585
23522609 53 18193303912273026573
23559900 14 18335691785219678004
23569943 247 17970622991747853170
2838139 119 10519981569760964451
3004659 81 18113893867031366796
3178227 256 18411136943911390182
335352 9 18410572907251914478
350125 39 18413669093768644140
4073 2 17968661660471714266
4093350 32 16558756667962184038
4340502 62 16732977635652356314
465052 167 18410291411280460470
5104073 3 18339072791273506195
58083652 198 18334852840647190901
59755656 215 17095240311108055162
6691757 9 16343702175732551487
9996256 80 18335138709126720071
999808 66 17967820466179817611

> <PUBCHEM_SHAPE_MULTIPOLES>
596.81
21.83
2.28
1.22
16.85
0.18
-0.52
-6.29
-4.5
-0.29
0.07
1.19
0.2
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.046

> <PUBCHEM_SHAPE_VOLUME>
338.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
